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 *** *********************** PERRYITE 1 (Ni,Fe)(8)(Si,P)(3) Hexagonal R 3c Z = 12 R =0.027 NR =333 23 .2 .1993 Ref.Str.: Okada A., Kobayashi K., Ito T., Sakurai T. (1991) * Acta Cryst., C 47, 1358-1361 R: IONIC-ATOMIC. D.T.N. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 6.64 alpha = 90.0 b = 6.64 beta = 90.0 c = 37.982 gamma = 120.0 Unit cell volume (cub. angs.) = 1450.26 Molar volume ( cub.cm/mol.) = 72.8 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.3321 0.4118 0.0504 0.56 Ni = 0.97, Fe = 0.03 2 0.6689 0.5771 0.9458 0.45 Ni = 0.97, Fe = 0.03 3 0.3361 0.0362 0.0167 0.46 Ni = 0.97, Fe = 0.03 4 0.6614 0.9691 0.9817 0.27 Ni = 0.97, Fe = 0.03 5 0.0 0.0 0.2167 0.23 Ni = 0.97, Fe = 0.03 6 0.0 0.0 0.7794 0.63 Ni = 0.97, Fe = 0.03 7 0.0 0.0 0.0577 0.43 Ni = 0.97, Fe = 0.03 8 0.0 0.0 0.9384 0.45 Ni = 0.97, Fe = 0.03 9 0.349 0.0185 0.0815 0.48 Si = 0.79, P = 0.21 10 0.0 0.0 0.1557 0.13 Si = 0.79, P = 0.21 11 0.0 0.0 0.8395 0.81 Si = 0.79, P = 0.21 12 0.0 0.0 0.0 0.2 Si = 0.79, P = 0.21 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.3321 0.4118 0.0504 2 2 0.6689 0.5771 0.9458 3 3 0.3361 0.0362 0.0167 4 4 0.6614 0.9691 0.9817 5 5 0.0 0.0 0.2167 6 6 0.0 0.0 0.7794 7 7 0.0 0.0 0.0577 8 8 0.0 0.0 0.9384 9 9 0.349 0.0185 0.0815 10 10 0.0 0.0 0.1557 11 11 0.0 0.0 0.8395 12 12 0.0 0.0 0.0 13 1 0.5882 0.9203 0.0504 14 1 0.0797 0.6679 0.0504 15 2 0.4229 0.0918 0.9458 16 2 0.9082 0.3311 0.9458 17 3 0.9638 0.2999 0.0167 18 3 0.7001 0.6639 0.0167 19 4 0.0309 0.6923 0.9817 20 4 0.3077 0.3386 0.9817 21 9 0.9815 0.3305 0.0815 22 9 0.6695 0.651 0.0815 23 1 0.2549 0.2536 0.3837 24 1 0.413 0.3346 0.7171 25 2 0.0896 0.4251 0.2791 26 2 0.2415 0.9978 0.6125 27 3 0.6305 0.6332 0.35 28 3 0.0334 0.3306 0.6834 29 4 0.6976 0.0256 0.315 30 4 0.641 0.0053 0.6484 31 5 0.6667 0.3333 0.55 32 5 0.3333 0.6667 0.8834 33 6 0.6667 0.3333 0.1127 34 6 0.3333 0.6667 0.4461 35 7 0.6667 0.3333 0.391 36 7 0.3333 0.6667 0.7244 37 8 0.6667 0.3333 0.2717 38 8 0.3333 0.6667 0.6051 39 9 0.6482 0.6638 0.4148 40 9 0.0028 0.3177 0.7482 41 10 0.6667 0.3333 0.489 42 10 0.3333 0.6667 0.8224 43 11 0.6667 0.3333 0.1728 44 11 0.3333 0.6667 0.5062 45 12 0.6667 0.3333 0.3333 46 12 0.3333 0.6667 0.6667 47 1 0.7464 0.0012 0.3837 48 1 0.6654 0.0785 0.7171 49 1 0.9988 0.7451 0.3837 50 1 0.9215 0.587 0.7171 51 2 0.5749 0.6644 0.2791 52 2 0.0022 0.2438 0.6125 53 2 0.3356 0.9104 0.2791 54 2 0.7562 0.7585 0.6125 55 3 0.3668 0.9972 0.35 56 3 0.6694 0.7029 0.6834 57 3 0.0028 0.3695 0.35 58 3 0.2971 0.9665 0.6834 59 4 0.9744 0.6719 0.315 60 4 0.9947 0.6358 0.6484 61 4 0.3281 0.3024 0.315 62 4 0.3642 0.3589 0.6484 63 9 0.3362 0.9843 0.4148 64 9 0.6823 0.6852 0.7482 65 9 0.0157 0.3518 0.4148 66 9 0.3148 0.9972 0.7482 67 1 0.3321 0.9203 0.5504 68 2 0.6689 0.0918 0.4458 69 3 0.3361 0.2999 0.5167 70 4 0.6614 0.6923 0.4817 71 5 0.0 0.0 0.7167 72 6 0.0 0.0 0.2794 73 7 0.0 0.0 0.5577 74 8 0.0 0.0 0.4384 75 9 0.349 0.3305 0.5815 76 10 0.0 0.0 0.6557 77 11 0.0 0.0 0.3395 78 12 0.0 0.0 0.5 79 1 0.5882 0.6679 0.5504 80 1 0.0797 0.4118 0.5504 81 2 0.4229 0.3311 0.4458 82 2 0.9082 0.5771 0.4458 83 3 0.9638 0.6639 0.5167 84 3 0.7001 0.0362 0.5167 85 4 0.0309 0.3386 0.4817 86 4 0.3077 0.9691 0.4817 87 9 0.9815 0.651 0.5815 88 9 0.6695 0.0185 0.5815 89 1 0.2549 0.0012 0.8837 90 1 0.413 0.0785 0.2171 91 2 0.0896 0.6644 0.7791 92 2 0.2415 0.2438 0.1125 93 3 0.6305 0.9972 0.85 94 3 0.0334 0.7029 0.1834 95 4 0.6976 0.6719 0.815 96 4 0.641 0.6358 0.1484 97 5 0.6667 0.3333 0.05 98 5 0.3333 0.6667 0.3834 99 6 0.6667 0.3333 0.6127 100 6 0.3333 0.6667 0.9461 101 7 0.6667 0.3333 0.891 102 7 0.3333 0.6667 0.2244 103 8 0.6667 0.3333 0.7717 104 8 0.3333 0.6667 0.1051 105 9 0.6482 0.9843 0.9148 106 9 0.0028 0.6852 0.2482 107 10 0.6667 0.3333 0.989 108 10 0.3333 0.6667 0.3224 109 11 0.6667 0.3333 0.6728 110 11 0.3333 0.6667 0.0062 111 12 0.6667 0.3333 0.8333 112 12 0.3333 0.6667 0.1667 113 1 0.7464 0.7451 0.8837 114 1 0.6654 0.587 0.2171 115 1 0.9988 0.2536 0.8837 116 1 0.9215 0.3346 0.2171 117 2 0.5749 0.9104 0.7791 118 2 0.0022 0.7585 0.1125 119 2 0.3356 0.4251 0.7791 120 2 0.7562 0.9978 0.1125 121 3 0.3668 0.3695 0.85 122 3 0.6694 0.9666 0.1834 123 3 0.0028 0.6332 0.85 124 3 0.2971 0.3306 0.1834 125 4 0.9744 0.3024 0.815 126 4 0.9947 0.359 0.1484 127 4 0.3281 0.0256 0.815 128 4 0.3642 0.0053 0.1484 129 9 0.3362 0.3518 0.9148 130 9 0.6823 0.9972 0.2482 131 9 0.0157 0.6638 0.9148 132 9 0.3148 0.3177 0.2482 X-ray density (g/cm cub.) = 7.62 MU (1/cm) = 566.676 Mass attenuation coefficient (cm**2/g) = 74.337 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ni ,Fe 3.192 5 2.9191 9 3.1582 12 2.4186 9 2.3193 9 2.382 11 2 Ni ,Fe 3.192 4 3.0144 9 2.3005 10 2.2798 9 2.3856 9 3 Ni ,Fe 3.192 4 2.4676 9 2.2145 12 2.3418 10 2.4771 11 4 Ni ,Fe 3.192 4 2.2625 12 2.5451 9 2.4173 10 2.2949 11 5 Ni ,Fe 3.192 4 2.3169 10 2.4161 9 2.4162 9 2.4161 9 6 Ni ,Fe 3.192 4 2.2827 11 2.412 9 2.4121 9 2.412 9 7 Ni ,Fe 3.192 4 2.4326 9 2.1916 12 2.4326 9 2.4326 9 8 Ni ,Fe 3.192 4 2.3397 12 2.455 9 2.455 9 2.455 9 9 Si ,P 4.464 12 3.6115 10 3.8318 12 3.6372 9 3.9117 9 3.9594 9 3.6372 9 3.9594 9 3.9117 9 4.055 11 4.0921 10 3.6625 11 3.9608 12 10 Si ,P 4.464 12 3.6115 9 3.6115 9 3.6115 9 3.8884 11 3.8884 11 3.8884 11 4.0918 9 3.8562 12 3.8561 12 3.8562 12 4.0918 9 4.0918 9 11 Si ,P 4.464 12 4.0553 9 3.8885 10 3.8885 10 3.8885 10 4.0554 9 4.0553 9 3.6622 9 3.8407 12 3.8408 12 3.8408 12 3.6622 9 3.6623 9 12 Si ,P 4.464 12 3.8318 9 3.8318 9 3.8318 9 3.9611 9 3.8561 10 3.8562 10 3.8562 10 3.8408 11 3.8407 11 3.8408 11 3.9611 9 3.9611 9 X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 0 0 6 8.123 16.246 0.079 97.23 2 62.8 36.5 2 1 0 -2 9.353 18.707 0.091 72.79 6 35.5 26.2 3 1 0 4 10.477 20.955 0.102 57.57 6 10.7 1.9 4 1 0 -8 14.141 28.282 0.137 30.68 6 12.8 1.4 5 1 1 0 15.629 31.259 0.151 24.76 6 21.7 3.3 6 1 1 3 16.172 32.344 0.156 23.0 12 75.2 74.2 7 1 0 10 16.393 32.787 0.158 22.34 6 91.5 53.4 8 0 0 12 16.415 32.83 0.158 22.27 2 278.6 164.4 9 1 1 6 17.711 35.422 0.17 18.87 12 216.2 503.2 10 2 0 2 18.339 36.678 0.176 17.49 6 113.4 64.1 11 2 0 -4 18.968 37.936 0.182 16.23 6 272.0 342.6 12 1 1 9 20.047 40.094 0.192 14.36 12 304.4 759.0 13 2 0 8 21.327 42.654 0.203 12.51 6 362.9 469.9 14 1 0 -14 21.38 42.759 0.204 12.44 6 153.9 84.0 15 2 0 -10 22.966 45.931 0.218 10.59 6 465.2 653.6 16 1 1 12 22.982 45.964 0.218 10.57 12 92.2 51.2 17 1 0 16 24.056 48.113 0.228 9.53 6 137.6 51.5 18 2 1 1 24.344 48.688 0.23 9.27 12 530.2 1487.8 19 2 1 -2 24.471 48.941 0.232 9.17 12 50.4 13.3 20 2 1 4 24.972 49.945 0.236 8.75 12 399.7 797.8 21 0 0 18 25.081 50.161 0.237 8.67 2 785.7 508.7 22 2 1 -5 25.344 50.688 0.239 8.46 12 375.4 680.4 23 2 1 7 26.316 52.633 0.248 7.77 12 402.6 718.2 24 1 1 15 26.376 52.752 0.248 7.73 12 1185.7 6198.1 25 2 1 -8 26.911 53.823 0.253 7.38 12 393.8 653.1 26 2 0 14 26.955 53.911 0.253 7.35 6 784.7 1292.0 27 3 0 0 27.817 55.633 0.261 6.85 6 1604.7 5030.0 28 2 1 10 28.304 56.609 0.265 6.58 12 289.2 314.1 29 2 1 -11 29.096 58.193 0.272 6.18 12 305.2 328.6 30 3 0 -6 29.181 58.361 0.273 6.14 6 172.6 52.2 31 3 0 6 29.181 58.361 0.273 6.14 6 182.0 58.0 32 2 0 -16 29.25 58.5 0.273 6.11 6 327.0 186.4 33 1 0 -20 29.737 59.473 0.277 5.89 6 91.8 14.2 34 1 1 18 30.15 60.3 0.281 5.71 12 509.6 846.0 35 2 1 13 30.859 61.717 0.287 5.42 12 28.8 2.6 36 2 1 -14 31.824 63.649 0.295 5.07 12 576.7 961.3 37 2 2 0 32.604 65.208 0.301 4.81 6 27.8 1.1 38 1 0 22 32.747 65.495 0.302 4.76 6 253.8 87.5 39 2 2 3 32.918 65.837 0.304 4.71 12 291.1 227.7 40 3 0 -12 33.062 66.123 0.305 4.67 6 83.6 9.3 41 3 0 12 33.062 66.123 0.305 4.67 6 72.2 6.9 42 2 2 6 33.852 67.704 0.311 4.44 12 129.5 42.5 43 2 1 16 33.916 67.832 0.312 4.42 12 172.1 74.7 44 3 1 -1 34.148 68.295 0.314 4.36 12 211.6 111.3 45 3 1 2 34.25 68.5 0.315 4.33 12 11.5 0.3 46 1 1 21 34.275 68.55 0.315 4.33 12 65.2 10.5 47 2 0 20 34.365 68.729 0.316 4.3 6 201.8 50.0 48 0 0 24 34.415 68.831 0.316 4.29 2 545.0 121.2 49 3 1 -4 34.659 69.318 0.318 4.23 12 100.5 24.4 50 3 1 5 34.964 69.928 0.32 4.15 12 187.4 83.3 51 2 1 -17 35.04 70.079 0.321 4.14 12 140.5 46.6 52 2 2 9 35.381 70.763 0.324 4.06 12 273.5 173.1 53 3 1 -7 35.772 71.544 0.327 3.97 12 66.3 9.9 54 3 1 8 36.273 72.546 0.331 3.86 12 53.1 6.2 55 2 0 -22 37.18 74.359 0.338 3.69 6 125.5 16.6 56 2 1 19 37.439 74.879 0.34 3.64 12 205.4 87.6 57 3 1 -10 37.465 74.929 0.34 3.64 12 137.9 39.5 58 2 2 12 37.477 74.954 0.34 3.63 12 55.2 6.3 59 3 1 11 38.153 76.307 0.345 3.52 12 181.8 66.4 60 4 0 -2 38.607 77.213 0.349 3.45 6 33.7 1.1 61 2 1 -20 38.716 77.432 0.35 3.43 12 74.4 10.8 62 1 1 24 38.764 77.529 0.35 3.42 12 90.6 16.0 63 4 0 4 38.997 77.994 0.352 3.39 6 251.1 61.0 64 3 0 -18 39.082 78.163 0.352 3.38 6 294.2 83.4 65 3 0 18 39.082 78.163 0.352 3.38 6 284.4 77.9 66 1 0 -26 39.178 78.357 0.353 3.36 6 4.8 0.0 67 3 1 -13 39.714 79.427 0.357 3.29 12 66.5 8.3 68 2 2 15 40.113 80.226 0.36 3.24 12 517.8 495.8 69 4 0 -8 40.548 81.096 0.363 3.19 6 264.3 63.6 70 3 1 14 40.584 81.168 0.364 3.18 12 36.2 2.4 71 2 1 22 41.426 82.852 0.37 3.09 12 138.9 34.1 72 4 0 10 41.703 83.405 0.372 3.07 6 368.3 118.7 73 3 1 -16 42.505 85.01 0.378 2.99 12 183.4 57.4 74 1 0 28 42.648 85.295 0.379 2.98 6 65.0 3.6 75 3 2 1 42.721 85.441 0.379 2.98 12 334.9 190.4 76 3 2 -2 42.816 85.632 0.38 2.97 12 77.4 10.1 77 2 1 -23 42.863 85.726 0.38 2.96 12 202.5 69.4 78 3 2 4 43.198 86.397 0.383 2.94 12 111.3 20.8 79 2 2 18 43.281 86.563 0.383 2.93 12 395.4 261.6 80 2 0 26 43.376 86.753 0.384 2.93 6 210.6 37.0 81 3 2 -5 43.485 86.97 0.385 2.92 12 218.4 79.4 82 3 1 17 43.556 87.112 0.385 2.91 12 24.7 1.0 83 1 1 27 43.675 87.349 0.386 2.91 12 3.0 0.0 84 3 2 7 44.248 88.496 0.39 2.87 12 302.0 149.3 85 3 2 -8 44.725 89.45 0.393 2.84 12 220.2 78.6 86 4 0 -14 44.76 89.521 0.394 2.84 6 296.4 71.2 87 0 0 30 44.95 89.9 0.395 2.83 2 1199.1 387.1 X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 3 16.172 32.344 3.21142 74.2 1.2 1.2 5.6 2 0 0 12 16.415 32.83 3.16517 217.8 3.5 3.6 5.6 3 1 1 6 17.711 35.422 2.94018 503.2 8.1 8.3 5.7 4 2 0 2 18.339 36.678 2.84281 64.1 1.0 1.1 5.7 5 2 0 4 18.968 37.936 2.75182 342.6 5.5 5.6 5.7 6 1 1 9 20.047 40.094 2.60934 759.0 12.2 12.4 5.7 7 2 0 8 21.327 42.654 2.45938 469.9 7.6 7.7 5.7 8 1 0 14 21.38 42.759 2.45363 84.0 1.4 1.4 5.7 9 2 0 10 22.966 45.931 2.29245 704.8 11.4 11.5 5.7 10 2 1 1 24.344 48.688 2.1699 1487.8 24.0 24.1 5.7 11 2 1 4 24.972 49.945 2.11866 797.8 12.9 12.9 5.7 12 0 0 18 25.081 50.161 2.11011 508.7 8.2 8.2 5.7 13 2 1 5 25.344 50.688 2.0896 680.4 11.0 11.0 5.8 14 2 1 7 26.316 52.633 2.01761 718.2 11.6 11.6 5.8 15 1 1 15 26.376 52.752 2.01338 6198.1 100.0 100.0 5.8 16 2 1 8 26.911 53.823 1.97622 653.1 10.5 10.5 5.8 17 2 0 14 26.955 53.911 1.97323 1292.0 20.8 20.8 5.8 18 3 0 0 27.817 55.633 1.9168 5030.0 81.2 80.8 5.8 19 2 1 10 28.304 56.609 1.88643 314.1 5.1 5.0 5.8 20 2 1 11 29.096 58.193 1.83939 328.6 5.3 5.3 5.8 21 3 0 6 29.181 58.361 1.83455 110.2 1.8 1.8 5.8 22 2 0 16 29.25 58.5 1.83057 186.4 3.0 3.0 5.8 23 1 1 18 30.15 60.3 1.78085 846.0 13.6 13.5 5.8 24 2 1 14 31.824 63.649 1.69625 961.3 15.5 15.3 5.9 25 1 0 22 32.747 65.495 1.65354 87.5 1.4 1.4 5.9 26 2 2 3 32.918 65.837 1.64591 227.7 3.7 3.6 5.9 27 2 1 16 33.916 67.832 1.60304 74.7 1.2 1.2 5.9 28 3 1 1 34.148 68.295 1.59347 111.3 1.8 1.8 5.9 29 0 0 24 34.415 68.831 1.58258 121.2 2.0 1.9 5.9 30 3 1 5 34.964 69.928 1.56085 83.3 1.3 1.3 5.9 31 2 2 9 35.381 70.763 1.54479 173.1 2.8 2.7 5.9 32 2 1 19 37.439 74.879 1.47134 127.0 2.0 2.0 6.0 33 3 1 11 38.153 76.307 1.44789 66.4 1.1 1.0 6.0 34 3 0 18 39.082 78.163 1.41881 161.3 2.6 2.5 6.0 35 2 2 15 40.113 80.226 1.38827 495.8 8.0 7.6 6.0 36 4 0 8 40.548 81.096 1.37591 63.6 1.0 1.0 6.1 37 4 0 10 41.703 83.405 1.34452 118.7 1.9 1.8 6.1 38 3 2 1 42.721 85.441 1.31844 190.4 3.1 2.9 6.1 39 2 1 23 42.863 85.726 1.3149 69.4 1.1 1.1 6.1 40 2 2 18 43.281 86.563 1.30467 261.6 4.2 4.0 6.1 41 3 2 5 43.485 86.97 1.29978 79.4 1.3 1.2 6.1 42 3 2 7 44.248 88.496 1.28189 149.3 2.4 2.3 6.2 43 3 2 8 44.725 89.45 1.27108 78.6 1.3 1.2 6.2 44 4 0 14 44.76 89.521 1.27028 71.2 1.1 1.1 6.2 45 0 0 30 44.95 89.9 1.26607 387.1 6.2 5.8 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) |