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 *** *********************** JADEITE 17, t-diopside, at 21.5 GPa, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine NaAlSi(2)O(6) Monoclinic C 2/c Z = 4 C2/c 30 .1 .15 Ref.Str.: Posner E.S., Dera P., Downs R.T., Lazarz J.D., Irmen P. (2014) * Phys. Chem. Minerals, 41, 695-707 L: $Na1 Al1 Si2 O6$ R: Locality - Clear Creek, San Benito County, California, USA. Structure data and U(ij) for all spacimens from 1.9 GPa upto 21.5 GPa see in the original. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.034 alpha = 90.0 b = 8.184 beta = 106.02 c = 4.9875 gamma = 90.0 Unit cell volume (cub. angs.) = 354.43 Molar volume ( cub.cm/mol.) = 53.37 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.3099 0.25 0.0 Na = 1.00 2 0.0 0.0902 0.75 0.0 Al = 1.00 3 0.2916 0.0966 0.2327 0.0 Si = 1.00 4 0.1081 0.082 0.1314 0.0 O = 1.00 5 0.3596 0.2717 0.3189 0.0 O = 1.00 6 0.1396 0.476 0.0067 0.0 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.3099 0.25 2 2 0.0 0.0902 0.75 3 3 0.2916 0.0966 0.2327 4 4 0.1081 0.082 0.1314 5 5 0.3596 0.2717 0.3189 6 6 0.1396 0.476 0.0067 7 1 0.0 0.6901 0.75 8 2 0.0 0.9098 0.25 9 3 0.7084 0.9034 0.7673 10 4 0.8919 0.918 0.8686 11 5 0.6404 0.7283 0.6811 12 6 0.8604 0.524 0.9933 13 3 0.2916 0.9034 0.7327 14 4 0.1081 0.918 0.6314 15 5 0.3596 0.7283 0.8189 16 6 0.1396 0.524 0.5067 17 3 0.7084 0.0966 0.2673 18 4 0.8919 0.082 0.3686 19 5 0.6404 0.2717 0.1811 20 6 0.8604 0.476 0.4933 21 1 0.5 0.1901 0.75 22 2 0.5 0.4098 0.25 23 3 0.7916 0.4034 0.7327 24 4 0.6081 0.418 0.6314 25 5 0.8596 0.2283 0.8189 26 6 0.6396 0.024 0.5067 27 1 0.5 0.8099 0.25 28 2 0.5 0.5902 0.75 29 3 0.2084 0.5966 0.2673 30 4 0.3919 0.582 0.3686 31 5 0.1404 0.7717 0.1811 32 6 0.3604 0.976 0.4933 33 3 0.7916 0.5966 0.2327 34 4 0.6081 0.582 0.1314 35 5 0.8596 0.7717 0.3189 36 6 0.6396 0.976 0.0067 37 3 0.2084 0.4034 0.7673 38 4 0.3919 0.418 0.8686 39 5 0.1404 0.2283 0.6811 40 6 0.3604 0.024 0.9933 X-ray density (g/cm cub.) = 3.79 MU (1/cm) = 121.984 Mass attenuation coefficient (cm**2/g) = 32.212 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Na 2.808 8 2.2586 4 2.3991 6 2.3256 6 2.3256 6 2.2586 4 2.3991 6 2.2743 5 2.2743 5 2 Al 2.316 6 1.8845 4 1.8996 4 1.8996 4 1.8845 4 1.8013 5 1.8013 5 3 Si 2.1 4 1.5985 4 1.5716 5 1.6137 6 1.6046 6 4 O 3.264 11 2.6971 5 2.4334 4 2.832 4 2.832 4 2.5475 4 2.6403 5 2.5604 5 2.6334 6 2.9315 5 2.6314 5 2.6003 6 5 O 3.264 12 2.6971 4 2.7317 6 3.1809 6 2.8053 5 2.6403 4 3.1745 6 2.5604 4 2.5709 6 2.9315 4 2.6314 4 3.0472 5 2.5987 6 6 O 3.264 11 2.7317 5 2.5353 6 3.1809 5 2.5245 6 2.5245 6 3.0584 6 3.1745 5 2.6334 4 2.5709 5 2.6003 4 2.5987 5 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 1 0 7.431 14.863 0.084 116.61 4 11.2 46.2 2 2 0 0 10.219 20.439 0.115 60.63 2 9.3 8.4 3 1 1 -1 10.732 21.465 0.121 54.77 4 23.6 96.8 4 0 2 0 10.85 21.7 0.122 53.54 2 51.7 227.6 5 1 1 1 12.975 25.951 0.146 36.81 4 10.5 13.0 6 0 2 1 14.329 28.659 0.161 29.82 4 38.1 137.8 7 2 2 0 14.991 29.983 0.168 27.08 4 28.9 72.2 8 2 2 -1 16.11 32.22 0.18 23.19 4 120.8 1077.6 9 3 1 0 16.396 32.793 0.183 22.33 4 84.2 503.5 10 3 1 -1 16.629 33.259 0.186 21.65 4 69.2 329.7 11 1 3 0 17.216 34.431 0.192 20.08 4 6.3 2.5 12 0 0 2 18.745 37.491 0.209 16.66 2 134.9 483.1 13 2 0 -2 18.746 37.492 0.209 16.66 2 63.9 108.2 14 1 1 -2 18.839 37.677 0.21 16.48 4 2.7 0.4 15 1 3 -1 18.958 37.917 0.211 16.25 4 75.7 296.7 16 2 2 1 19.229 38.458 0.214 15.75 4 107.2 576.7 17 1 3 1 20.381 40.762 0.226 13.84 4 30.3 40.4 18 4 0 0 20.784 41.567 0.23 13.25 2 8.8 1.6 19 3 1 1 21.058 42.116 0.233 12.87 4 70.0 201.0 20 1 1 2 21.619 43.237 0.239 12.13 4 67.8 177.6 21 3 1 -2 21.62 43.24 0.239 12.13 4 1.0 0.0 22 0 2 2 21.866 43.732 0.242 11.82 4 44.1 73.2 23 2 2 -2 21.867 43.733 0.242 11.82 4 9.6 3.4 24 0 4 0 22.116 44.232 0.244 11.53 2 28.3 14.7 25 3 3 0 22.831 45.662 0.252 10.73 4 54.2 100.3 26 3 3 -1 23.008 46.016 0.254 10.54 4 72.6 177.0 27 4 2 -1 23.24 46.48 0.256 10.3 4 52.4 90.1 28 4 2 0 23.683 47.366 0.261 9.87 4 12.7 5.1 29 2 0 2 24.061 48.121 0.265 9.52 2 65.8 65.6 30 4 0 -2 24.062 48.125 0.265 9.52 2 91.9 128.1 31 0 4 1 24.163 48.326 0.266 9.43 4 90.9 248.0 32 2 4 0 24.594 49.189 0.27 9.06 4 11.6 3.9 33 1 3 -2 24.74 49.479 0.272 8.94 4 55.5 87.8 34 2 4 -1 25.349 50.698 0.278 8.46 4 40.1 43.3 35 5 1 -1 25.993 51.986 0.284 7.99 4 38.8 38.3 36 3 3 1 26.563 53.126 0.29 7.6 4 5.7 0.8 37 2 2 2 26.684 53.367 0.291 7.53 4 24.4 14.2 38 4 2 -2 26.685 53.37 0.292 7.52 4 33.3 26.5 39 5 1 0 26.964 53.927 0.294 7.35 4 56.3 74.1 40 1 3 2 27.035 54.071 0.295 7.3 4 26.7 16.6 41 3 3 -2 27.036 54.073 0.295 7.3 4 6.2 0.9 42 2 4 1 27.609 55.218 0.301 6.96 4 27.9 17.2 43 4 2 1 27.877 55.755 0.304 6.81 4 9.0 1.7 44 1 1 -3 28.35 56.701 0.308 6.56 4 6.6 0.9 45 1 5 0 28.613 57.226 0.311 6.42 4 62.4 79.6 46 3 1 2 28.669 57.339 0.311 6.39 4 40.4 33.2 47 5 1 -2 28.671 57.343 0.311 6.39 4 43.6 38.7 48 3 1 -3 29.417 58.835 0.319 6.03 4 59.7 68.6 49 0 4 2 29.669 59.338 0.321 5.92 4 76.6 110.5 50 2 4 -2 29.669 59.339 0.321 5.92 4 11.9 2.7 51 1 5 -1 29.82 59.64 0.323 5.85 4 39.5 29.1 52 2 2 -3 30.137 60.274 0.326 5.71 4 111.5 226.1 53 4 4 -1 30.788 61.575 0.332 5.45 4 21.4 7.9 54 5 3 -1 30.849 61.698 0.333 5.43 4 104.5 188.6 55 1 5 1 30.854 61.708 0.333 5.42 4 7.1 0.9 56 4 4 0 31.154 62.309 0.336 5.31 4 76.1 97.8 57 0 2 3 31.165 62.329 0.336 5.3 4 4.7 0.4 58 5 1 1 31.355 62.71 0.338 5.23 4 24.3 9.8 59 1 1 3 31.48 62.961 0.339 5.19 4 20.1 6.7 60 5 3 0 31.722 63.444 0.341 5.1 4 45.8 34.1 61 6 0 0 32.158 64.316 0.345 4.95 2 69.3 37.8 62 4 0 2 32.717 65.433 0.351 4.77 2 108.1 88.8 63 6 0 -2 32.719 65.438 0.351 4.77 2 105.4 84.4 64 3 5 0 32.727 65.454 0.351 4.77 4 84.2 107.7 65 3 5 -1 32.867 65.733 0.352 4.73 4 13.9 2.9 66 1 3 -3 32.983 65.966 0.353 4.69 4 108.1 174.6 67 6 2 -1 33.045 66.09 0.354 4.67 4 49.0 35.6 68 4 2 -3 33.167 66.335 0.355 4.63 4 25.6 9.6 69 3 3 2 33.275 66.551 0.356 4.6 4 9.7 1.4 70 5 3 -2 33.277 66.555 0.356 4.6 4 18.4 5.0 71 2 4 2 33.707 67.413 0.36 4.48 4 35.7 18.2 72 4 4 -2 33.708 67.416 0.36 4.48 4 11.2 1.8 73 3 3 -3 33.964 67.928 0.363 4.41 4 7.2 0.7 74 1 5 -2 34.258 68.515 0.365 4.33 4 1.1 0.0 75 6 2 0 34.372 68.744 0.366 4.3 4 14.3 2.8 76 0 6 0 34.383 68.766 0.367 4.3 2 96.4 63.6 77 5 1 -3 34.447 68.894 0.367 4.28 4 44.2 26.6 78 4 4 1 34.752 69.505 0.37 4.2 4 8.7 1.0 79 4 2 2 34.913 69.825 0.372 4.17 4 59.6 47.2 80 6 2 -2 34.915 69.83 0.372 4.17 4 27.0 9.7 81 5 3 1 35.766 71.533 0.379 3.97 4 143.7 261.1 82 3 5 1 35.772 71.544 0.379 3.97 4 12.1 1.8 83 1 3 3 35.884 71.768 0.38 3.94 4 22.2 6.2 84 0 6 1 35.954 71.908 0.381 3.93 4 56.9 40.6 85 2 2 3 36.06 72.12 0.382 3.91 4 83.0 85.6 86 1 5 2 36.172 72.343 0.383 3.88 4 34.9 15.1 87 3 5 -2 36.173 72.345 0.383 3.88 4 111.2 152.8 88 2 6 0 36.294 72.589 0.384 3.86 4 28.6 10.0 89 2 4 -3 36.773 73.546 0.389 3.76 4 72.5 63.0 90 2 6 -1 36.898 73.796 0.39 3.74 4 42.7 21.7 91 7 1 -1 37.18 74.36 0.392 3.69 4 24.1 6.8 92 0 4 3 37.708 75.417 0.397 3.59 4 30.0 10.3 93 2 0 -4 38.153 76.307 0.401 3.52 2 16.2 1.5 94 3 1 3 38.225 76.451 0.402 3.51 4 25.9 7.5 95 5 1 2 38.501 77.002 0.404 3.46 4 43.7 21.1 96 7 1 -2 38.504 77.008 0.404 3.46 4 105.3 122.4 97 5 3 -3 38.694 77.387 0.406 3.43 4 66.0 47.7 98 6 2 1 38.749 77.497 0.406 3.43 4 61.6 41.4 99 2 6 1 38.759 77.519 0.406 3.42 4 5.6 0.3 100 7 1 0 38.907 77.814 0.408 3.4 4 42.8 19.9 101 1 1 -4 39.135 78.271 0.41 3.37 4 54.6 32.0 102 3 1 -4 39.136 78.273 0.41 3.37 4 84.1 76.0 103 6 4 -1 39.445 78.89 0.412 3.33 4 5.7 0.3 104 5 5 -1 39.505 79.01 0.413 3.32 4 15.3 2.5 105 4 4 -3 39.559 79.118 0.413 3.31 4 17.8 3.4 106 6 2 -3 39.785 79.57 0.415 3.28 4 1.6 0.0 107 0 0 4 39.996 79.991 0.417 3.26 2 97.9 49.7 108 4 0 -4 39.997 79.995 0.417 3.26 2 62.7 20.4 109 2 2 -4 40.227 80.453 0.419 3.23 4 0.4 0.0 110 5 5 0 40.292 80.584 0.42 3.22 4 29.7 9.0 111 0 6 2 40.523 81.047 0.422 3.19 4 88.6 79.7 112 2 6 -2 40.524 81.048 0.422 3.19 4 62.3 39.4 113 6 4 0 40.689 81.377 0.423 3.17 4 11.3 1.3 114 4 4 2 41.199 82.399 0.428 3.12 4 49.2 24.1 115 6 4 -2 41.202 82.403 0.428 3.12 4 22.3 4.9 116 7 3 -1 41.327 82.655 0.429 3.1 4 54.1 29.0 117 1 5 -3 41.444 82.889 0.43 3.09 4 9.1 0.8 118 4 6 -1 41.506 83.012 0.43 3.09 4 16.0 2.5 119 1 7 0 41.666 83.332 0.432 3.07 4 35.6 12.4 120 3 5 2 41.714 83.427 0.432 3.07 4 109.7 117.5 121 5 5 -2 41.716 83.431 0.432 3.07 4 9.5 0.9 122 4 6 0 41.832 83.664 0.433 3.05 4 16.0 2.5 123 0 2 4 42.046 84.092 0.435 3.03 4 27.3 7.2 124 4 2 -4 42.048 84.096 0.435 3.03 4 24.6 5.8 125 2 4 3 42.291 84.582 0.437 3.01 4 1.5 0.0 126 3 3 3 42.345 84.69 0.437 3.01 4 12.1 1.4 127 3 5 -3 42.352 84.704 0.437 3.01 4 7.1 0.5 128 5 3 2 42.614 85.229 0.439 2.98 4 30.6 8.9 129 7 3 -2 42.617 85.234 0.44 2.98 4 16.1 2.5 130 1 7 -1 42.7 85.399 0.44 2.98 4 43.0 17.5 131 1 1 4 42.78 85.561 0.441 2.97 4 1.0 0.0 132 5 1 -4 42.783 85.566 0.441 2.97 4 1.1 0.0 133 7 1 -3 42.798 85.597 0.441 2.97 4 31.1 9.1 134 7 3 0 43.012 86.024 0.443 2.95 4 26.6 6.6 135 1 3 -4 43.236 86.471 0.445 2.94 4 16.0 2.4 136 3 3 -4 43.237 86.473 0.445 2.94 4 20.0 3.8 137 7 1 1 43.587 87.174 0.448 2.91 4 10.9 1.1 138 1 7 1 43.603 87.206 0.448 2.91 4 60.7 34.1 139 6 0 2 43.91 87.82 0.45 2.89 2 3.4 0.1 140 8 0 -2 43.913 87.826 0.45 2.89 2 6.8 0.2 141 5 5 1 44.046 88.092 0.451 2.88 4 32.4 9.7 142 2 6 2 44.148 88.296 0.452 2.88 4 7.7 0.5 143 4 6 -2 44.149 88.299 0.452 2.88 4 0.5 0.0 144 1 5 3 44.158 88.316 0.452 2.87 4 40.8 15.2 145 4 2 3 44.319 88.639 0.454 2.87 4 19.1 3.3 146 6 4 1 44.889 89.778 0.458 2.83 4 10.7 1.0 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 1 0 7.431 14.863 5.95561 46.2 4.3 4.3 5.6 2 1 1 -1 10.732 21.465 4.13631 96.8 9.0 9.1 5.6 3 0 2 0 10.85 21.7 4.092 227.6 21.1 21.3 5.6 4 1 1 1 12.975 25.951 3.43062 13.0 1.2 1.2 5.6 5 0 2 1 14.329 28.659 3.11232 137.8 12.8 12.8 5.6 6 2 2 0 14.991 29.983 2.97781 72.2 6.7 6.7 5.6 7 2 2 -1 16.11 32.22 2.77597 1077.6 100.0 100.0 5.6 8 3 1 0 16.396 32.793 2.72876 503.5 46.7 46.7 5.6 9 3 1 -1 16.629 33.259 2.69159 329.7 30.6 30.6 5.6 10 0 0 2 18.745 37.491 2.39691 591.3 54.9 54.6 5.7 11 1 3 -1 18.958 37.917 2.37095 296.7 27.5 27.4 5.7 12 2 2 1 19.229 38.458 2.33885 576.7 53.5 53.2 5.7 13 1 3 1 20.381 40.762 2.21181 40.4 3.7 3.7 5.7 14 3 1 1 21.058 42.116 2.14377 201.0 18.7 18.5 5.7 15 1 1 2 21.619 43.237 2.09073 177.6 16.5 16.3 5.7 16 0 2 2 21.866 43.732 2.06821 76.7 7.1 7.0 5.7 17 0 4 0 22.116 44.232 2.046 14.7 1.4 1.3 5.7 18 3 3 0 22.831 45.662 1.9852 100.3 9.3 9.2 5.7 19 3 3 -1 23.008 46.016 1.97075 177.0 16.4 16.2 5.7 20 4 2 -1 23.24 46.48 1.95215 90.1 8.4 8.2 5.7 21 4 0 -2 24.062 48.125 1.88918 193.7 18.0 17.7 5.7 22 0 4 1 24.163 48.326 1.88178 248.0 23.0 22.6 5.7 23 1 3 -2 24.74 49.479 1.8406 87.8 8.1 8.0 5.7 24 2 4 -1 25.349 50.698 1.79915 43.3 4.0 3.9 5.8 25 5 1 -1 25.993 51.986 1.75757 38.3 3.6 3.5 5.8 26 4 2 -2 26.685 53.37 1.71521 40.7 3.8 3.7 5.8 27 5 1 0 26.964 53.927 1.69881 74.1 6.9 6.7 5.8 28 1 3 2 27.035 54.071 1.69464 17.5 1.6 1.6 5.8 29 2 4 1 27.609 55.218 1.66212 17.2 1.6 1.6 5.8 30 1 5 0 28.613 57.226 1.60847 79.6 7.4 7.2 5.8 31 5 1 -2 28.671 57.343 1.60547 71.9 6.7 6.5 5.8 32 3 1 -3 29.417 58.835 1.56827 68.6 6.4 6.2 5.8 33 0 4 2 29.669 59.338 1.55616 113.2 10.5 10.2 5.8 34 1 5 -1 29.82 59.64 1.54899 29.1 2.7 2.6 5.8 35 2 2 -3 30.137 60.274 1.5342 226.1 21.0 20.3 5.8 36 5 3 -1 30.849 61.698 1.50216 189.5 17.6 17.0 5.8 37 4 4 0 31.154 62.309 1.4889 98.2 9.1 8.8 5.8 38 5 3 0 31.722 63.444 1.46498 34.1 3.2 3.0 5.9 39 6 0 0 32.158 64.316 1.44719 37.8 3.5 3.4 5.9 40 3 5 0 32.727 65.454 1.42476 280.8 26.1 25.0 5.9 41 1 3 -3 32.983 65.966 1.41493 174.6 16.2 15.6 5.9 42 6 2 -1 33.045 66.09 1.41259 35.6 3.3 3.2 5.9 43 2 4 2 33.707 67.413 1.38804 20.0 1.9 1.8 5.9 44 0 6 0 34.383 68.766 1.364 66.4 6.2 5.9 5.9 45 5 1 -3 34.447 68.894 1.36178 26.6 2.5 2.4 5.9 46 4 2 2 34.913 69.825 1.34587 56.8 5.3 5.0 5.9 47 5 3 1 35.766 71.533 1.31789 263.0 24.4 23.2 5.9 48 0 6 1 35.954 71.908 1.31193 40.6 3.8 3.6 5.9 49 2 2 3 36.06 72.12 1.3086 85.6 7.9 7.5 5.9 50 3 5 -2 36.173 72.345 1.30507 167.9 15.6 14.8 5.9 51 2 4 -3 36.773 73.546 1.2867 63.0 5.8 5.5 6.0 52 2 6 -1 36.898 73.796 1.28296 21.7 2.0 1.9 6.0 53 7 1 -2 38.504 77.008 1.23727 143.5 13.3 12.5 6.0 54 5 3 -3 38.694 77.387 1.23214 47.7 4.4 4.2 6.0 55 6 2 1 38.749 77.497 1.23067 41.8 3.9 3.6 6.0 56 7 1 0 38.907 77.814 1.22644 19.9 1.8 1.7 6.0 57 3 1 -4 39.136 78.273 1.2204 108.0 10.0 9.4 6.0 58 0 0 4 39.996 79.991 1.19845 70.1 6.5 6.1 6.0 59 0 6 2 40.523 81.047 1.18549 119.1 11.1 10.3 6.1 60 4 4 2 41.199 82.399 1.16943 29.0 2.7 2.5 6.1 61 7 3 -1 41.327 82.655 1.16646 29.0 2.7 2.5 6.1 62 1 7 0 41.666 83.332 1.15869 12.4 1.2 1.1 6.1 63 3 5 2 41.714 83.427 1.1576 118.4 11.0 10.2 6.1 64 0 2 4 42.046 84.092 1.15014 13.0 1.2 1.1 6.1 65 5 3 2 42.614 85.229 1.13768 11.4 1.1 1.0 6.1 66 1 7 -1 42.7 85.399 1.13585 17.5 1.6 1.5 6.1 67 1 7 1 43.603 87.206 1.1169 35.2 3.3 3.0 6.2 68 1 5 3 44.158 88.316 1.10571 15.2 1.4 1.3 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) |