Institute of Experimental Mineralogy Russian Academy of Sciences ------------------------------------------------- 142432, Chernogolovka, Moscow district A.V. Chichagov +7(496)52-22320 *** *** W W W - X R A Y P O L *** *********************** THAUMASITE 5, syn, at 22'K Ca(3)Si(OH)(6)CO(3)SO(4).12H(2)O Hexagonal P 6(3) Z = 2 P6(3) 3 .8 .12 Ref.Str.: Gatta G.D., McIntyre G.J., Swanson J.G., Jacobsen S.D. (2012) * Amer. Mineral., 97, 1060-1069 R: A single-crystal neutron diffraction study. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 11.036 alpha = 90.0 b = 11.036 beta = 90.0 c = 10.3845 gamma = 120.0 Unit cell volume (cub. angs.) = 1095.32 Molar volume ( cub.cm/mol.) = 329.87 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.1937 0.9869 0.2546 0.0 Ca = 1.00 2 0.0 0.0 0.0042 0.0 Si = 1.00 3 0.3333 0.6667 0.4617 0.0 C = 1.00 4 0.3333 0.6667 0.9855 0.0 S = 1.00 5 0.3915 0.2272 0.253 0.0 O = 1.00 6 0.2636 0.4022 0.2544 0.0 O = 1.00 7 0.0041 0.3397 0.0719 0.0 O = 1.00 8 0.0256 0.3483 0.4351 0.0 O = 1.00 9 0.2008 0.624 0.46 0.0 O = 1.00 10 0.1908 0.6227 0.0346 0.0 O = 1.00 11 0.132 0.1251 0.1083 0.0 O = 1.00 12 0.1313 0.1244 0.3991 0.0 O = 1.00 13 0.3333 0.6667 0.8443 0.0 O = 1.00 14 0.2153 0.1933 0.0611 0.0 H = 1.00 15 0.2114 0.1965 0.4445 0.0 H = 1.00 16 0.3651 0.2984 0.2534 0.0 H = 1.00 17 0.4903 0.2715 0.2742 0.0 H = 1.00 18 0.3018 0.4642 0.1801 0.0 H = 1.00 19 0.2992 0.4633 0.3305 0.0 H = 1.00 20 0.076 0.4371 0.0578 0.0 H = 1.00 21 0.9177 0.3361 0.0482 0.0 H = 1.00 22 0.0986 0.4477 0.4469 0.0 H = 1.00 23 0.9381 0.347 0.4575 0.0 H = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.1937 0.9869 0.2546 2 2 0.0 0.0 0.0042 3 3 0.3333 0.6667 0.4617 4 4 0.3333 0.6667 0.9855 5 5 0.3915 0.2272 0.253 6 6 0.2636 0.4022 0.2544 7 7 0.0041 0.3397 0.0719 8 8 0.0256 0.3483 0.4351 9 9 0.2008 0.624 0.46 10 10 0.1908 0.6227 0.0346 11 11 0.132 0.1251 0.1083 12 12 0.1313 0.1244 0.3991 13 13 0.3333 0.6667 0.8443 14 14 0.2153 0.1933 0.0611 15 15 0.2114 0.1965 0.4445 16 16 0.3651 0.2984 0.2534 17 17 0.4903 0.2715 0.2742 18 18 0.3018 0.4642 0.1801 19 19 0.2992 0.4633 0.3305 20 20 0.076 0.4371 0.0578 21 21 0.9177 0.3361 0.0482 22 22 0.0986 0.4477 0.4469 23 23 0.9381 0.347 0.4575 24 1 0.0131 0.2068 0.2546 25 1 0.7932 0.8063 0.2546 26 5 0.7728 0.1643 0.253 27 5 0.8357 0.6085 0.253 28 6 0.5978 0.8613 0.2544 29 6 0.1387 0.7365 0.2544 30 7 0.6603 0.6644 0.0719 31 7 0.3356 0.9959 0.0719 32 8 0.6517 0.6772 0.4351 33 8 0.3228 0.9744 0.4351 34 9 0.376 0.5768 0.46 35 9 0.4232 0.7992 0.46 36 10 0.3773 0.568 0.0346 37 10 0.432 0.8092 0.0346 38 11 0.8749 0.0068 0.1083 39 11 0.9932 0.868 0.1083 40 12 0.8756 0.0069 0.3991 41 12 0.9931 0.8687 0.3991 42 14 0.8067 0.022 0.0611 43 14 0.978 0.7847 0.0611 44 15 0.8035 0.0149 0.4445 45 15 0.9851 0.7886 0.4445 46 16 0.7016 0.0667 0.2534 47 16 0.9333 0.6349 0.2534 48 17 0.7285 0.2188 0.2742 49 17 0.7812 0.5097 0.2742 50 18 0.5358 0.8376 0.1801 51 18 0.1624 0.6982 0.1801 52 19 0.5367 0.8359 0.3305 53 19 0.1641 0.7008 0.3305 54 20 0.5629 0.6389 0.0578 55 20 0.3611 0.924 0.0578 56 21 0.6639 0.5816 0.0482 57 21 0.4184 0.0823 0.0482 58 22 0.5523 0.6509 0.4469 59 22 0.3491 0.9014 0.4469 60 23 0.653 0.5911 0.4575 61 23 0.4089 0.0619 0.4575 62 1 0.8063 0.0131 0.7546 63 2 0.0 0.0 0.5042 64 3 0.6667 0.3333 0.9617 65 4 0.6667 0.3333 0.4855 66 5 0.6085 0.7728 0.753 67 6 0.7364 0.5978 0.7544 68 7 0.9958 0.6603 0.5719 69 8 0.9744 0.6517 0.9351 70 9 0.7992 0.376 0.96 71 10 0.8092 0.3773 0.5346 72 11 0.868 0.8749 0.6083 73 12 0.8687 0.8756 0.8991 74 13 0.6667 0.3333 0.3443 75 14 0.7847 0.8067 0.5611 76 15 0.7886 0.8035 0.9445 77 16 0.6349 0.7016 0.7534 78 17 0.5097 0.7285 0.7742 79 18 0.6982 0.5358 0.6801 80 19 0.7008 0.5367 0.8305 81 20 0.924 0.5629 0.5578 82 21 0.0823 0.6639 0.5482 83 22 0.9014 0.5523 0.9469 84 23 0.0619 0.653 0.9575 85 1 0.9869 0.7932 0.7546 86 1 0.2068 0.1937 0.7546 87 5 0.2272 0.8357 0.753 88 5 0.1643 0.3915 0.753 89 6 0.4022 0.1387 0.7544 90 6 0.8613 0.2635 0.7544 91 7 0.3397 0.3356 0.5719 92 7 0.6644 0.0041 0.5719 93 8 0.3483 0.3228 0.9351 94 8 0.6772 0.0256 0.9351 95 9 0.624 0.4232 0.96 96 9 0.5768 0.2008 0.96 97 10 0.6227 0.432 0.5346 98 10 0.568 0.1908 0.5346 99 11 0.1251 0.9931 0.6083 100 11 0.0068 0.132 0.6083 101 12 0.1244 0.9931 0.8991 102 12 0.0069 0.1313 0.8991 103 14 0.1933 0.978 0.5611 104 14 0.022 0.2153 0.5611 105 15 0.1965 0.9851 0.9445 106 15 0.0149 0.2114 0.9445 107 16 0.2984 0.9333 0.7534 108 16 0.0667 0.3651 0.7534 109 17 0.2715 0.7812 0.7742 110 17 0.2188 0.4903 0.7742 111 18 0.4642 0.1624 0.6801 112 18 0.8376 0.3018 0.6801 113 19 0.4633 0.1641 0.8305 114 19 0.8359 0.2992 0.8305 115 20 0.4371 0.3611 0.5578 116 20 0.6389 0.076 0.5578 117 21 0.3361 0.4184 0.5482 118 21 0.5816 0.9177 0.5482 119 22 0.4477 0.3491 0.9469 120 22 0.6509 0.0986 0.9469 121 23 0.347 0.4089 0.9575 122 23 0.5911 0.9381 0.9575 X-ray density (g/cm cub.) = 1.89 MU (1/cm) = 87.009 Mass attenuation coefficient (cm**2/g) = 46.105 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ca 2.88 8 2.4508 5 2.4773 11 2.4643 12 2.5162 6 2.4303 7 2.3997 8 2.4545 11 2.4427 12 2 Si 2.1 6 1.7848 11 1.7848 11 1.7849 11 1.7856 12 1.7856 12 1.7857 12 3 C 1.872 3 1.2929 9 1.2931 9 1.293 9 4 S 1.98 4 1.4855 10 1.4663 13 1.4857 10 1.4855 10 5 O 3.264 6 2.9076 6 2.9163 11 2.9278 12 2.9769 7 3.1328 8 2.817 13 6 O 3.264 7 2.9076 5 3.2075 7 3.0355 8 3.0531 11 3.0515 12 2.7237 9 2.7994 10 7 O 3.264 6 3.2075 6 2.7776 10 2.9769 5 3.23 11 2.7447 9 2.9291 12 8 O 3.264 6 3.0355 6 2.6795 9 3.2394 12 3.1328 5 2.7623 10 2.9132 11 9 O 3.264 5 2.6795 8 2.7237 6 2.2393 9 2.2393 9 2.7447 7 10 O 3.264 6 2.7776 7 2.419 13 2.7994 6 2.4169 10 2.4169 10 2.7623 8 11 O 3.264 9 2.9163 5 3.0531 6 3.0191 12 3.23 7 2.4595 11 2.4595 11 2.9133 8 2.5943 12 2.5938 12 12 O 3.264 9 2.9278 5 3.0515 6 3.2394 8 3.0191 11 2.4473 12 2.4473 12 2.9292 7 2.5936 11 2.5944 11 13 O 3.264 6 2.419 10 2.4191 10 2.419 10 2.817 5 2.817 5 2.817 5 14 H 1.632 1 0.9802 11 15 H 1.632 1 0.966 12 16 H 1.632 1 0.9653 5 17 H 1.632 1 0.9712 5 18 H 1.632 1 0.9758 6 19 H 1.632 1 0.9842 6 20 H 1.632 1 0.9762 7 21 H 1.632 1 0.9665 7 22 H 1.632 1 0.9916 8 23 H 1.632 1 0.9855 8 X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 1 0 0 4.623 9.245 0.052 304.92 6 84.4 1086.2 2 1 0 1 6.288 12.577 0.071 163.73 12 21.6 76.3 3 1 1 0 8.024 16.049 0.091 99.69 6 82.0 335.3 4 0 0 2 8.531 17.063 0.096 87.94 2 44.1 28.5 5 1 1 1 9.095 18.191 0.103 77.11 12 33.0 83.9 6 2 0 0 9.276 18.552 0.105 74.05 6 30.1 33.5 7 1 0 2 9.72 19.44 0.11 67.25 12 55.7 208.9 8 2 0 1 10.221 20.441 0.115 60.61 12 28.0 47.5 9 1 1 2 11.754 23.507 0.132 45.31 12 97.1 427.6 10 1 2 0 12.312 24.624 0.138 41.11 6 29.8 18.2 11 2 1 0 12.312 24.624 0.138 41.11 6 8.0 1.3 12 2 0 2 12.654 25.308 0.142 38.81 12 66.3 170.7 13 1 2 1 13.048 26.096 0.147 36.38 12 71.0 183.6 14 2 1 1 13.048 26.096 0.147 36.38 12 47.3 81.4 15 1 0 3 13.69 27.381 0.154 32.86 12 36.4 43.6 16 3 0 0 13.992 27.984 0.157 31.38 6 85.2 114.0 17 3 0 1 14.65 29.299 0.164 28.45 12 21.3 12.9 18 1 2 2 15.056 30.112 0.169 26.83 12 6.4 1.1 19 2 1 2 15.056 30.112 0.169 26.83 12 16.3 7.1 20 1 1 3 15.23 30.459 0.171 26.18 12 40.9 43.7 21 2 0 3 15.949 31.897 0.178 23.7 12 15.5 5.7 22 2 2 0 16.212 32.424 0.181 22.88 6 43.3 21.5 23 3 0 2 16.479 32.959 0.184 22.08 12 118.2 308.5 24 2 2 1 16.791 33.581 0.188 21.2 12 15.6 5.2 25 1 3 0 16.893 33.786 0.189 20.93 6 26.0 7.1 26 3 1 0 16.893 33.786 0.189 20.93 6 47.6 23.7 27 0 0 4 17.26 34.519 0.193 19.97 2 175.5 102.5 28 1 3 1 17.452 34.904 0.195 19.49 12 43.6 37.1 29 3 1 1 17.452 34.904 0.195 19.49 12 61.5 73.7 30 1 0 4 17.906 35.812 0.2 18.43 12 12.7 3.0 31 1 2 3 17.951 35.902 0.2 18.33 12 82.1 123.5 32 2 1 3 17.951 35.902 0.2 18.33 12 109.4 219.5 33 2 2 2 18.431 36.861 0.205 17.3 12 22.6 8.8 34 4 0 0 18.807 37.614 0.209 16.54 6 20.1 3.3 35 1 3 2 19.042 38.085 0.212 16.09 12 53.5 46.0 36 3 1 2 19.042 38.085 0.212 16.09 12 36.7 21.7 37 1 1 4 19.141 38.283 0.213 15.91 12 15.2 3.7 38 3 0 3 19.184 38.368 0.213 15.83 12 7.7 0.9 39 4 0 1 19.317 38.635 0.215 15.59 12 10.3 1.7 40 2 0 4 19.734 39.469 0.219 14.87 12 47.8 34.0 41 2 3 0 20.567 41.134 0.228 13.56 6 81.3 44.8 42 3 2 0 20.567 41.134 0.228 13.56 6 46.3 14.6 43 4 0 2 20.786 41.572 0.23 13.25 12 53.2 37.6 44 2 2 3 20.917 41.835 0.232 13.06 12 153.0 305.7 45 2 3 1 21.042 42.084 0.233 12.89 12 30.4 11.9 46 3 2 1 21.042 42.084 0.233 12.89 12 89.1 102.4 47 1 2 4 21.431 42.862 0.237 12.37 12 10.2 1.3 48 2 1 4 21.431 42.862 0.237 12.37 12 13.6 2.3 49 1 3 3 21.469 42.939 0.238 12.32 12 74.1 67.7 50 3 1 3 21.469 42.939 0.238 12.32 12 93.4 107.5 51 1 4 0 21.674 43.349 0.24 12.06 6 63.2 24.1 52 4 1 0 21.674 43.349 0.24 12.06 6 19.6 2.3 53 1 4 1 22.13 44.26 0.245 11.51 12 18.0 3.7 54 4 1 1 22.13 44.26 0.245 11.51 12 19.3 4.3 55 1 0 5 22.305 44.61 0.246 11.31 12 47.6 25.6 56 2 3 2 22.417 44.834 0.248 11.18 12 14.4 2.3 57 3 2 2 22.417 44.834 0.248 11.18 12 73.6 60.6 58 3 0 4 22.504 45.007 0.248 11.08 12 7.6 0.6 59 4 0 3 23.062 46.123 0.254 10.49 12 43.7 20.1 60 1 1 5 23.346 46.692 0.257 10.2 12 56.6 32.6 61 1 4 2 23.454 46.908 0.258 10.09 12 71.2 51.2 62 4 1 2 23.454 46.908 0.258 10.09 12 27.2 7.5 63 5 0 0 23.764 47.528 0.262 9.8 6 137.7 92.8 64 2 0 5 23.853 47.706 0.262 9.71 12 24.8 6.0 65 2 2 4 24.042 48.084 0.264 9.54 12 29.5 8.3 66 5 0 1 24.189 48.377 0.266 9.41 12 23.9 5.4 67 1 3 4 24.538 49.076 0.27 9.11 12 45.3 18.7 68 3 1 4 24.538 49.076 0.27 9.11 12 18.3 3.1 69 2 3 3 24.573 49.146 0.27 9.08 12 15.7 2.2 70 3 2 3 24.573 49.146 0.27 9.08 12 18.9 3.2 71 3 3 0 24.758 49.515 0.272 8.93 6 29.5 3.9 72 3 3 1 25.17 50.339 0.276 8.6 12 90.9 71.1 73 2 4 0 25.244 50.487 0.277 8.54 6 43.0 7.9 74 4 2 0 25.244 50.487 0.277 8.54 6 9.8 0.4 75 1 2 5 25.329 50.657 0.278 8.47 12 54.8 25.4 76 2 1 5 25.329 50.657 0.278 8.47 12 59.7 30.2 77 5 0 2 25.43 50.861 0.279 8.4 12 44.3 16.5 78 1 4 3 25.543 51.086 0.28 8.31 12 27.1 6.1 79 4 1 3 25.543 51.086 0.28 8.31 12 10.0 0.8 80 2 4 1 25.65 51.3 0.281 8.23 12 33.8 9.4 81 4 2 1 25.65 51.3 0.281 8.23 12 57.6 27.3 82 4 0 4 25.985 51.97 0.284 7.99 12 42.9 14.7 83 3 0 5 26.278 52.557 0.287 7.79 12 34.9 9.5 84 3 3 2 26.377 52.755 0.288 7.73 12 76.4 45.1 85 0 0 6 26.427 52.854 0.289 7.69 2 162.5 33.9 86 1 5 0 26.662 53.325 0.291 7.54 6 54.3 11.1 87 5 1 0 26.662 53.325 0.291 7.54 6 11.5 0.5 88 2 4 2 26.842 53.684 0.293 7.43 12 21.6 3.5 89 4 2 2 26.842 53.684 0.293 7.43 12 11.1 0.9 90 1 0 6 26.891 53.782 0.294 7.39 12 63.0 29.3 91 1 5 1 27.053 54.107 0.295 7.29 12 21.7 3.5 92 5 1 1 27.053 54.107 0.295 7.29 12 49.7 18.0 93 2 3 4 27.376 54.753 0.298 7.1 12 10.1 0.7 94 3 2 4 27.376 54.753 0.298 7.1 12 2.3 0.0 95 5 0 3 27.409 54.817 0.299 7.08 12 13.0 1.2 96 2 2 5 27.66 55.319 0.301 6.94 12 5.6 0.2 97 1 1 6 27.803 55.606 0.303 6.85 12 68.9 32.6 98 1 3 5 28.11 56.219 0.306 6.69 12 59.4 23.6 99 3 1 5 28.11 56.219 0.306 6.69 12 60.2 24.3 100 1 5 2 28.204 56.409 0.307 6.64 12 49.7 16.4 101 5 1 2 28.204 56.409 0.307 6.64 12 40.6 10.9 102 2 0 6 28.252 56.503 0.307 6.61 12 28.3 5.3 103 1 4 4 28.278 56.556 0.308 6.6 12 91.8 55.6 104 4 1 4 28.278 56.556 0.308 6.6 12 64.7 27.6 105 3 3 3 28.309 56.619 0.308 6.58 12 6.0 0.2 106 2 4 3 28.753 57.506 0.312 6.35 12 21.0 2.8 107 4 2 3 28.753 57.506 0.312 6.35 12 15.8 1.6 108 6 0 0 28.919 57.837 0.314 6.27 6 124.3 48.4 109 6 0 1 29.29 58.579 0.318 6.09 12 2.9 0.1 110 3 4 0 29.356 58.712 0.318 6.06 6 51.5 8.0 111 4 3 0 29.356 58.712 0.318 6.06 6 41.9 5.3 112 4 0 5 29.433 58.866 0.319 6.03 12 11.7 0.8 113 1 2 6 29.571 59.142 0.32 5.96 12 11.1 0.7 114 2 1 6 29.571 59.142 0.32 5.96 12 24.9 3.7 115 3 4 1 29.724 59.447 0.322 5.89 12 23.0 3.1 116 4 3 1 29.724 59.447 0.322 5.89 12 61.8 22.5 117 5 0 4 30.028 60.056 0.325 5.76 12 117.7 79.8 118 1 5 3 30.058 60.116 0.325 5.75 12 26.6 4.1 119 5 1 3 30.058 60.116 0.325 5.75 12 21.3 2.6 120 2 5 0 30.219 60.439 0.327 5.68 6 4.5 0.1 121 5 2 0 30.219 60.439 0.327 5.68 6 12.6 0.5 122 6 0 2 30.385 60.771 0.328 5.61 12 35.8 7.2 123 3 0 6 30.43 60.861 0.329 5.59 12 30.1 5.1 124 2 5 1 30.581 61.161 0.33 5.53 12 20.5 2.3 125 5 2 1 30.581 61.161 0.33 5.53 12 14.9 1.2 126 2 3 5 30.72 61.441 0.332 5.48 12 31.0 5.3 127 3 2 5 30.72 61.441 0.332 5.48 12 32.8 5.9 128 3 4 2 30.81 61.62 0.332 5.44 12 12.6 0.9 129 4 3 2 30.81 61.62 0.332 5.44 12 35.0 6.7 130 3 3 4 30.88 61.759 0.333 5.41 12 8.6 0.4 131 2 4 4 31.3 62.601 0.337 5.25 12 59.6 18.7 132 4 2 4 31.3 62.601 0.337 5.25 12 17.1 1.5 133 1 4 5 31.561 63.122 0.34 5.16 12 17.5 1.6 134 4 1 5 31.561 63.122 0.34 5.16 12 57.1 16.8 135 2 5 2 31.65 63.299 0.341 5.13 12 24.4 3.0 136 5 2 2 31.65 63.299 0.341 5.13 12 57.3 16.8 137 2 2 6 31.694 63.387 0.341 5.11 12 79.2 32.1 138 1 0 7 31.698 63.397 0.341 5.11 12 32.6 5.4 139 1 6 0 31.904 63.808 0.343 5.04 6 41.8 4.4 140 6 1 0 31.904 63.808 0.343 5.04 6 15.5 0.6 141 1 3 6 32.108 64.217 0.345 4.97 12 23.9 2.8 142 3 1 6 32.108 64.217 0.345 4.97 12 40.3 8.1 143 6 0 3 32.162 64.324 0.346 4.95 12 15.4 1.2 144 1 6 1 32.254 64.508 0.346 4.92 12 19.4 1.9 145 6 1 1 32.254 64.508 0.346 4.92 12 15.8 1.2 146 1 1 7 32.525 65.05 0.349 4.83 12 3.7 0.1 147 1 5 4 32.544 65.089 0.349 4.83 12 40.7 8.0 148 5 1 4 32.544 65.089 0.349 4.83 12 35.0 5.9 149 3 4 3 32.573 65.147 0.349 4.82 12 7.2 0.3 150 4 3 3 32.573 65.147 0.349 4.82 12 46.6 10.5 151 2 0 7 32.934 65.868 0.353 4.7 12 17.8 1.5 152 5 0 5 33.207 66.414 0.355 4.62 12 11.0 0.6 153 1 6 2 33.293 66.586 0.356 4.6 12 47.8 10.5 154 6 1 2 33.293 66.586 0.356 4.6 12 35.1 5.7 155 4 0 6 33.336 66.672 0.357 4.58 12 10.6 0.5 156 2 5 3 33.388 66.777 0.357 4.57 12 55.5 14.1 157 5 2 3 33.388 66.777 0.357 4.57 12 40.0 7.3 158 4 4 0 33.944 67.887 0.362 4.41 6 13.9 0.4 159 3 3 5 34.014 68.029 0.363 4.39 12 66.4 19.4 160 1 2 7 34.147 68.293 0.364 4.36 12 20.3 1.8 161 2 1 7 34.147 68.293 0.364 4.36 12 50.8 11.2 162 4 4 1 34.283 68.566 0.366 4.32 12 32.9 4.7 163 3 5 0 34.344 68.688 0.366 4.31 6 0.2 0.0 164 5 3 0 34.344 68.688 0.366 4.31 6 41.5 3.7 165 7 0 0 34.344 68.688 0.366 4.31 6 18.6 0.7 166 2 4 5 34.415 68.829 0.367 4.29 12 15.4 1.0 167 4 2 5 34.415 68.829 0.367 4.29 12 31.8 4.3 168 2 3 6 34.541 69.083 0.368 4.26 12 36.0 5.5 169 3 2 6 34.541 69.083 0.368 4.26 12 53.4 12.1 170 6 0 4 34.565 69.129 0.368 4.25 12 25.9 2.8 171 3 5 1 34.682 69.364 0.369 4.22 12 26.7 3.0 172 5 3 1 34.682 69.364 0.369 4.22 12 28.8 3.5 173 7 0 1 34.682 69.364 0.369 4.22 12 15.1 1.0 174 3 0 7 34.943 69.887 0.372 4.16 12 6.8 0.2 175 3 4 4 34.962 69.924 0.372 4.15 12 9.3 0.4 176 4 3 4 34.962 69.924 0.372 4.15 12 3.6 0.1 177 1 6 3 34.99 69.98 0.372 4.15 12 5.5 0.1 178 6 1 3 34.99 69.98 0.372 4.15 12 34.7 5.0 179 4 4 2 35.292 70.585 0.375 4.08 12 52.4 11.2 180 1 4 6 35.334 70.668 0.375 4.07 12 14.3 0.8 181 4 1 6 35.334 70.668 0.375 4.07 12 38.3 6.0 182 2 6 0 35.533 71.067 0.377 4.02 6 10.6 0.2 183 6 2 0 35.533 71.067 0.377 4.02 6 19.5 0.8 184 1 5 5 35.603 71.205 0.378 4.01 12 17.5 1.2 185 5 1 5 35.603 71.205 0.378 4.01 12 27.9 3.1 186 3 5 2 35.686 71.372 0.379 3.99 12 24.1 2.3 187 5 3 2 35.686 71.372 0.379 3.99 12 11.1 0.5 188 7 0 2 35.686 71.372 0.379 3.99 12 13.7 0.8 189 2 5 4 35.751 71.501 0.379 3.97 12 8.5 0.3 190 5 2 4 35.751 71.501 0.379 3.97 12 21.9 1.9 191 2 6 1 35.866 71.732 0.38 3.95 12 71.6 20.3 192 6 2 1 35.866 71.732 0.38 3.95 12 51.0 10.3 193 2 2 7 36.124 72.248 0.383 3.89 12 31.6 3.9 194 0 0 8 36.399 72.798 0.385 3.84 2 89.7 5.1 195 1 3 7 36.514 73.027 0.386 3.81 12 36.5 5.1 196 3 1 7 36.514 73.027 0.386 3.81 12 18.0 1.2 197 1 0 8 36.788 73.576 0.389 3.76 12 63.9 15.4 198 2 6 2 36.856 73.713 0.389 3.75 12 52.0 10.1 199 6 2 2 36.856 73.713 0.389 3.75 12 22.7 1.9 200 5 0 6 36.897 73.795 0.39 3.74 12 62.6 14.7 201 4 4 3 36.948 73.895 0.39 3.73 12 71.2 18.9 202 1 6 4 37.307 74.614 0.393 3.66 12 16.7 1.0 203 6 1 4 37.307 74.614 0.393 3.66 12 28.9 3.1 204 3 5 3 37.334 74.668 0.394 3.66 12 37.9 5.2 205 5 3 3 37.334 74.668 0.394 3.66 12 29.1 3.1 206 7 0 3 37.334 74.668 0.394 3.66 12 11.1 0.4 207 1 7 0 37.479 74.959 0.395 3.63 6 43.9 3.5 208 7 1 0 37.479 74.959 0.395 3.63 6 40.3 2.9 209 6 0 5 37.547 75.095 0.396 3.62 12 13.3 0.6 210 1 1 8 37.561 75.122 0.396 3.62 12 37.1 5.0 211 3 3 6 37.67 75.339 0.397 3.6 12 40.8 6.0 212 4 0 7 37.674 75.348 0.397 3.6 12 44.5 7.1 213 1 7 1 37.805 75.611 0.398 3.58 12 44.5 7.1 214 7 1 1 37.805 75.611 0.398 3.58 12 61.6 13.6 215 3 4 5 37.932 75.864 0.399 3.56 12 17.9 1.1 216 4 3 5 37.932 75.864 0.399 3.56 12 28.1 2.8 217 2 0 8 37.945 75.891 0.399 3.55 12 14.3 0.7 218 2 4 6 38.054 76.107 0.4 3.54 12 8.8 0.3 219 4 2 6 38.054 76.107 0.4 3.54 12 14.0 0.7 220 2 6 3 38.486 76.972 0.404 3.47 12 33.6 3.9 221 6 2 3 38.486 76.972 0.404 3.47 12 34.5 4.1 222 2 5 5 38.697 77.394 0.406 3.43 12 30.1 3.1 223 5 2 5 38.697 77.394 0.406 3.43 12 16.1 0.9 224 1 7 2 38.778 77.555 0.407 3.42 12 31.3 3.4 225 7 1 2 38.778 77.555 0.407 3.42 12 76.3 19.9 226 2 3 7 38.823 77.645 0.407 3.42 12 72.1 17.8 227 3 2 7 38.823 77.645 0.407 3.42 12 40.3 5.6 228 4 5 0 39.011 78.021 0.409 3.39 6 26.9 1.2 229 5 4 0 39.011 78.021 0.409 3.39 6 3.7 0.0 230 1 2 8 39.091 78.182 0.409 3.38 12 10.3 0.4 231 2 1 8 39.091 78.182 0.409 3.38 12 12.9 0.6 232 1 5 6 39.198 78.397 0.41 3.36 12 52.6 9.3 233 5 1 6 39.198 78.397 0.41 3.36 12 18.7 1.2 234 4 4 4 39.221 78.442 0.41 3.36 12 33.4 3.7 235 4 5 1 39.333 78.665 0.411 3.34 12 26.1 2.3 236 5 4 1 39.333 78.665 0.411 3.34 12 14.3 0.7 237 1 4 7 39.582 79.165 0.414 3.31 12 29.2 2.8 238 4 1 7 39.582 79.165 0.414 3.31 12 25.4 2.1 239 3 5 4 39.6 79.2 0.414 3.31 12 2.3 0.0 240 5 3 4 39.6 79.2 0.414 3.31 12 9.8 0.3 241 7 0 4 39.6 79.2 0.414 3.31 12 25.9 2.2 242 3 6 0 39.769 79.539 0.415 3.28 6 50.0 4.1 243 6 3 0 39.769 79.539 0.415 3.28 6 136.9 30.8 244 3 0 8 39.85 79.699 0.416 3.27 12 40.6 5.4 245 3 6 1 40.09 80.179 0.418 3.24 12 52.6 9.0 246 6 3 1 40.09 80.179 0.418 3.24 12 24.0 1.9 247 8 0 0 40.147 80.295 0.419 3.24 6 24.4 1.0 248 1 6 5 40.214 80.428 0.419 3.23 12 12.3 0.5 249 6 1 5 40.214 80.428 0.419 3.23 12 21.0 1.4 250 4 5 2 40.294 80.588 0.42 3.22 12 7.9 0.2 251 5 4 2 40.294 80.588 0.42 3.22 12 42.9 5.9 252 1 7 3 40.383 80.765 0.421 3.21 12 7.3 0.2 253 7 1 3 40.383 80.765 0.421 3.21 12 24.6 1.9 254 8 0 1 40.467 80.934 0.421 3.2 12 42.3 5.7 255 2 6 4 40.733 81.466 0.424 3.17 12 34.9 3.9 256 6 2 4 40.733 81.466 0.424 3.17 12 27.5 2.4 257 2 2 8 40.981 81.961 0.426 3.14 12 32.7 3.4 258 3 6 2 41.047 82.094 0.426 3.13 12 57.0 10.2 259 6 3 2 41.047 82.094 0.426 3.13 12 39.1 4.8 260 6 0 6 41.087 82.173 0.427 3.13 12 23.6 1.7 261 5 0 7 41.091 82.182 0.427 3.13 12 18.1 1.0 262 2 7 0 41.277 82.553 0.428 3.11 6 24.3 0.9 263 7 2 0 41.277 82.553 0.428 3.11 6 9.7 0.1 264 1 3 8 41.356 82.712 0.429 3.1 12 16.9 0.9 265 3 1 8 41.356 82.712 0.429 3.1 12 12.8 0.5 266 8 0 2 41.422 82.845 0.429 3.09 12 10.0 0.3 267 3 4 6 41.462 82.924 0.43 3.09 12 32.1 3.2 268 4 3 6 41.462 82.924 0.43 3.09 12 36.9 4.2 269 2 7 1 41.594 83.189 0.431 3.08 12 41.8 5.4 270 7 2 1 41.594 83.189 0.431 3.08 12 34.8 3.7 271 3 3 7 41.841 83.682 0.433 3.05 12 53.9 8.9 272 4 5 3 41.885 83.77 0.433 3.05 12 7.4 0.2 273 5 4 3 41.885 83.77 0.433 3.05 12 42.4 5.5 274 4 4 5 42.092 84.184 0.435 3.03 12 24.0 1.7 275 2 5 6 42.211 84.422 0.436 3.02 12 51.2 7.9 276 5 2 6 42.211 84.422 0.436 3.02 12 68.7 14.2 277 2 4 7 42.215 84.431 0.436 3.02 12 24.2 1.8 278 4 2 7 42.215 84.431 0.436 3.02 12 68.5 14.2 279 1 0 9 42.255 84.51 0.436 3.02 12 14.4 0.6 280 3 5 5 42.466 84.932 0.438 3.0 12 19.6 1.1 281 5 3 5 42.466 84.932 0.438 3.0 12 31.0 2.9 282 7 0 5 42.466 84.932 0.438 3.0 12 23.2 1.6 283 4 0 8 42.479 84.958 0.438 3.0 12 34.6 3.6 284 2 7 2 42.545 85.09 0.439 2.99 12 25.7 2.0 285 7 2 2 42.545 85.09 0.439 2.99 12 18.3 1.0 286 1 7 4 42.607 85.213 0.439 2.99 12 11.7 0.4 287 7 1 4 42.607 85.213 0.439 2.99 12 13.4 0.5 288 3 6 3 42.633 85.266 0.44 2.98 12 30.4 2.8 289 6 3 3 42.633 85.266 0.44 2.98 12 1.7 0.0 290 1 1 9 43.002 86.004 0.443 2.95 12 5.6 0.1 291 8 0 3 43.006 86.013 0.443 2.95 12 15.5 0.7 292 1 5 7 43.335 86.671 0.445 2.93 12 45.9 6.2 293 5 1 7 43.335 86.671 0.445 2.93 12 10.7 0.3 294 2 0 9 43.375 86.75 0.446 2.93 12 8.9 0.2 295 1 8 0 43.519 87.039 0.447 2.92 6 70.5 7.2 296 8 1 0 43.519 87.039 0.447 2.92 6 15.2 0.3 297 2 6 5 43.585 87.17 0.448 2.91 12 63.4 11.7 298 6 2 5 43.585 87.17 0.448 2.91 12 58.2 9.9 299 2 3 8 43.598 87.197 0.448 2.91 12 9.5 0.3 300 3 2 8 43.598 87.197 0.448 2.91 12 38.5 4.3 301 1 6 6 43.704 87.407 0.448 2.9 12 2.6 0.0 302 6 1 6 43.704 87.407 0.448 2.9 12 23.8 1.6 303 1 8 1 43.835 87.67 0.45 2.89 12 25.1 1.8 304 8 1 1 43.835 87.67 0.45 2.89 12 32.0 3.0 305 4 5 4 44.098 88.196 0.452 2.88 12 33.5 3.2 306 5 4 4 44.098 88.196 0.452 2.88 12 41.9 5.0 307 2 7 3 44.124 88.248 0.452 2.88 12 59.4 10.2 308 7 2 3 44.124 88.248 0.452 2.88 12 37.1 4.0 309 5 5 0 44.264 88.529 0.453 2.87 6 69.7 7.0 310 1 4 8 44.343 88.686 0.454 2.86 12 79.4 18.1 311 4 1 8 44.343 88.686 0.454 2.86 12 53.2 8.1 312 1 2 9 44.492 88.984 0.455 2.86 12 57.1 9.3 313 2 1 9 44.492 88.984 0.455 2.86 12 39.3 4.4 314 5 5 1 44.58 89.159 0.456 2.85 12 24.6 1.7 315 4 6 0 44.637 89.273 0.456 2.85 6 5.6 0.0 316 6 4 0 44.637 89.273 0.456 2.85 6 16.3 0.4 317 1 8 2 44.781 89.562 0.457 2.84 12 32.8 3.1 318 8 1 2 44.781 89.562 0.457 2.84 12 30.9 2.7 319 3 6 4 44.842 89.685 0.458 2.84 12 1.3 0.0 320 6 3 4 44.842 89.685 0.458 2.84 12 80.7 18.5 321 4 6 1 44.952 89.904 0.459 2.83 12 11.7 0.4 322 6 4 1 44.952 89.904 0.459 2.83 12 22.2 1.4 X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.): No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si) ( degree ) (angstrem) *100 *100 1 1 0 0 4.623 9.245 9.55746 1086.2 100.0 100.0 5.6 2 1 0 1 6.288 12.577 7.03237 76.3 7.0 7.0 5.6 3 1 1 0 8.024 16.049 5.518 335.3 30.9 30.7 5.6 4 0 0 2 8.531 17.063 5.19225 28.5 2.6 2.6 5.6 5 1 1 1 9.095 18.191 4.87279 83.9 7.7 7.7 5.6 6 2 0 0 9.276 18.552 4.77873 33.5 3.1 3.1 5.6 7 1 0 2 9.72 19.44 4.56244 208.9 19.2 19.1 5.6 8 2 0 1 10.221 20.441 4.34113 47.5 4.4 4.3 5.6 9 1 1 2 11.754 23.507 3.78139 427.6 39.4 39.0 5.6 10 1 2 0 12.312 24.624 3.61238 19.6 1.8 1.8 5.6 11 2 0 2 12.654 25.308 3.51619 170.7 15.7 15.6 5.6 12 1 2 1 13.048 26.096 3.41184 265.0 24.4 24.1 5.6 13 1 0 3 13.69 27.381 3.25462 43.6 4.0 4.0 5.6 14 3 0 0 13.992 27.984 3.18582 114.0 10.5 10.4 5.6 15 3 0 1 14.65 29.299 3.04571 12.9 1.2 1.2 5.6 16 1 1 3 15.23 30.459 2.9323 43.7 4.0 4.0 5.6 17 2 2 0 16.212 32.424 2.759 21.5 2.0 1.9 5.6 18 3 0 2 16.479 32.959 2.71542 308.5 28.4 27.9 5.6 19 3 1 0 16.893 33.786 2.65076 30.7 2.8 2.8 5.7 20 0 0 4 17.26 34.519 2.59613 102.5 9.4 9.3 5.7 21 3 1 1 17.452 34.904 2.56841 110.8 10.2 10.0 5.7 22 2 1 3 17.951 35.902 2.49929 342.9 31.6 31.0 5.7 23 1 3 2 19.042 38.085 2.36089 67.7 6.2 6.1 5.7 24 2 0 4 19.734 39.469 2.28122 34.0 3.1 3.1 5.7 25 2 3 0 20.567 41.134 2.19263 59.3 5.5 5.3 5.7 26 4 0 2 20.786 41.572 2.17057 37.6 3.5 3.4 5.7 27 2 2 3 20.917 41.835 2.15751 305.7 28.1 27.4 5.7 28 3 2 1 21.042 42.084 2.14533 114.4 10.5 10.3 5.7 29 3 1 3 21.469 42.939 2.10456 175.2 16.1 15.7 5.7 30 1 4 0 21.674 43.349 2.08561 26.4 2.4 2.4 5.7 31 1 0 5 22.305 44.61 2.02953 25.6 2.4 2.3 5.7 32 3 2 2 22.417 44.834 2.01991 62.9 5.8 5.6 5.7 33 4 0 3 23.062 46.123 1.96639 20.1 1.8 1.8 5.7 34 1 1 5 23.346 46.692 1.94377 32.6 3.0 2.9 5.7 35 1 4 2 23.454 46.908 1.93532 58.7 5.4 5.2 5.7 36 5 0 0 23.764 47.528 1.91149 92.8 8.5 8.3 5.7 37 1 3 4 24.538 49.076 1.85475 21.8 2.0 1.9 5.7 38 3 3 1 25.17 50.339 1.81114 71.1 6.5 6.3 5.8 39 2 1 5 25.329 50.657 1.80052 55.7 5.1 4.9 5.8 40 5 0 2 25.43 50.861 1.7938 16.5 1.5 1.5 5.8 41 4 2 1 25.65 51.3 1.77947 36.7 3.4 3.3 5.8 42 4 0 4 25.985 51.97 1.75809 14.7 1.4 1.3 5.8 43 3 3 2 26.377 52.755 1.73376 45.1 4.2 4.0 5.8 44 0 0 6 26.427 52.854 1.73075 33.9 3.1 3.0 5.8 45 1 5 0 26.662 53.325 1.71657 11.6 1.1 1.0 5.8 46 1 0 6 26.891 53.782 1.70305 29.3 2.7 2.6 5.8 47 5 1 1 27.053 54.107 1.69359 21.5 2.0 1.9 5.8 48 1 1 6 27.803 55.606 1.65142 32.6 3.0 2.9 5.8 49 3 1 5 28.11 56.219 1.63485 47.9 4.4 4.2 5.8 50 1 5 2 28.204 56.409 1.62981 27.3 2.5 2.4 5.8 51 4 1 4 28.278 56.556 1.62592 88.5 8.2 7.8 5.8 52 6 0 0 28.919 57.837 1.59291 48.4 4.5 4.3 5.8 53 3 4 0 29.356 58.712 1.57124 13.3 1.2 1.2 5.8 54 4 3 1 29.724 59.447 1.55355 25.7 2.4 2.3 5.8 55 5 0 4 30.028 60.056 1.53927 79.8 7.3 7.0 5.8 56 3 2 5 30.72 61.441 1.50784 11.2 1.0 1.0 5.8 57 2 4 4 31.3 62.601 1.48266 20.2 1.9 1.8 5.8 58 4 1 5 31.561 63.122 1.47166 18.4 1.7 1.6 5.9 59 5 2 2 31.65 63.299 1.46798 19.9 1.8 1.7 5.9 60 2 2 6 31.694 63.387 1.46615 37.5 3.5 3.3 5.9 61 3 1 6 32.108 64.217 1.4492 10.9 1.0 1.0 5.9 62 4 3 3 32.573 65.147 1.43074 24.7 2.3 2.1 5.9 63 1 6 2 33.293 66.586 1.40326 16.2 1.5 1.4 5.9 64 2 5 3 33.388 66.777 1.39972 21.4 2.0 1.9 5.9 65 3 3 5 34.014 68.029 1.37697 19.4 1.8 1.7 5.9 66 2 1 7 34.147 68.293 1.37229 13.0 1.2 1.1 5.9 67 3 2 6 34.541 69.083 1.35852 20.5 1.9 1.8 5.9 68 4 4 2 35.292 70.585 1.33325 11.2 1.0 1.0 5.9 69 2 6 1 35.866 71.732 1.31472 30.5 2.8 2.6 5.9 70 1 0 8 36.788 73.576 1.28625 15.4 1.4 1.3 6.0 71 2 6 2 36.856 73.713 1.2842 12.1 1.1 1.0 6.0 72 5 0 6 36.897 73.795 1.28298 14.7 1.4 1.3 6.0 73 4 4 3 36.948 73.895 1.28148 18.9 1.7 1.6 6.0 74 5 3 3 37.334 74.668 1.27012 12.9 1.2 1.1 6.0 75 4 0 7 37.674 75.348 1.26034 13.1 1.2 1.1 6.0 76 7 1 1 37.805 75.611 1.25661 20.7 1.9 1.8 6.0 77 7 1 2 38.778 77.555 1.22989 23.3 2.1 2.0 6.0 78 2 3 7 38.823 77.645 1.22869 23.3 2.1 2.0 6.0 79 1 5 6 39.198 78.397 1.21878 14.2 1.3 1.2 6.0 80 6 3 0 39.769 79.539 1.20413 34.9 3.2 3.0 6.0 81 3 6 2 41.047 82.094 1.173 15.0 1.4 1.3 6.1 82 4 2 7 42.215 84.431 1.14639 38.1 3.5 3.2 6.1 83 2 6 5 43.585 87.17 1.11727 26.2 2.4 2.2 6.2 84 7 2 3 44.124 88.248 1.10638 22.4 2.1 1.9 6.2 85 1 4 8 44.343 88.686 1.10205 26.2 2.4 2.2 6.2 86 1 2 9 44.492 88.984 1.09913 13.7 1.3 1.1 6.2 87 6 3 4 44.842 89.685 1.09235 18.5 1.7 1.5 6.2 Reference: Chichagov A.V. et al. Information-Calculating System on Crystal Structure Data of Minerals (MINCRYST) - Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian) |