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 *** *********************** ARMALCOLITE 11, at 4.34 GPa MgTi(2)O(5) Orthorhombic B bmm Z = 4 Bbmm 15 .10 .1901 Ref.Str.: Yang H, Hazen R.M. (1999) * Amer. Mineral., 84, 130-137 Reserv: In original - karrooite[7]. All structure data from 0.0 GPa upto 7.5 GPa see in the original. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 9.6737 alpha = 90.0 b = 9.8769 beta = 90.0 c = 3.7271 gamma = 90.0 Unit cell volume (cub. angs.) = 356.11 Molar volume ( cub.cm/mol.) = 53.62 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.8074 0.25 0.0 0.49 Mg = 0.51, Ti = 0.49 2 0.1357 0.4367 0.0 0.48 Ti = 0.76, Mg = 0.24 3 0.2339 0.25 0.0 0.89 O = 1.00 4 0.0474 0.8828 0.0 0.68 O = 1.00 5 0.3123 0.9307 0.0 0.7 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.8074 0.25 0.0 2 2 0.1357 0.4367 0.0 3 3 0.2339 0.25 0.0 4 4 0.0474 0.8828 0.0 5 5 0.3123 0.9307 0.0 6 1 0.1926 0.75 0.0 7 2 0.8643 0.5633 0.0 8 3 0.7661 0.75 0.0 9 4 0.9526 0.1172 0.0 10 5 0.6877 0.0693 0.0 11 2 0.1357 0.0633 0.0 12 4 0.0474 0.6172 0.0 13 5 0.3123 0.5693 0.0 14 2 0.8643 0.9367 0.0 15 4 0.9526 0.3828 0.0 16 5 0.6877 0.4307 0.0 17 1 0.6926 0.75 0.5 18 2 0.3643 0.9367 0.5 19 3 0.2661 0.75 0.5 20 4 0.4526 0.3828 0.5 21 5 0.1877 0.4307 0.5 22 1 0.3074 0.25 0.5 23 2 0.6357 0.0633 0.5 24 3 0.7339 0.25 0.5 25 4 0.5474 0.6172 0.5 26 5 0.8123 0.5693 0.5 27 2 0.3643 0.5633 0.5 28 4 0.4526 0.1172 0.5 29 5 0.1877 0.0693 0.5 30 2 0.6357 0.4367 0.5 31 4 0.5474 0.8828 0.5 32 5 0.8123 0.9307 0.5 X-ray density (g/cm cub.) = 3.73 MU (1/cm) = 406.192 Mass attenuation coefficient (cm**2/g) = 108.868 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Mg ,Ti 2.568 6 1.9218 4 2.1275 5 1.9218 4 2.1275 5 1.9946 3 1.9946 3 2 Ti ,Mg 2.568 6 2.0743 3 1.9769 4 2.1526 5 1.8495 4 1.9312 5 1.9312 5 3 O 3.264 12 3.2436 5 3.0208 4 3.2436 5 3.0208 4 3.1095 4 3.1095 4 2.6188 5 2.6188 5 3.1095 4 3.1095 4 2.6188 5 2.6188 5 4 O 3.264 10 2.6059 5 3.0208 3 2.4902 4 2.6233 4 3.1095 3 3.1095 3 2.9509 5 2.9509 5 2.9781 5 2.9781 5 5 O 3.264 10 3.2436 3 2.6059 4 2.6188 3 2.6188 3 2.9509 4 2.9509 4 2.6076 5 2.6076 5 2.9781 4 2.9781 4 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 0 2 0 8.973 17.947 0.101 79.28 2 51.5 331.8 2 2 0 0 9.164 18.327 0.103 75.93 2 84.4 852.2 3 2 1 0 10.214 20.428 0.115 60.69 4 14.7 41.2 4 1 0 1 12.796 25.592 0.144 37.91 4 135.7 2201.8 5 2 2 0 12.88 25.76 0.145 37.39 4 34.9 143.6 6 1 1 1 13.58 27.161 0.152 33.43 8 18.5 71.9 7 1 2 1 15.717 31.434 0.176 24.46 8 27.2 114.6 8 2 3 0 16.441 32.881 0.184 22.2 4 147.7 1527.6 9 0 4 0 18.177 36.354 0.202 17.83 2 17.8 8.9 10 3 0 1 18.413 36.827 0.205 17.33 4 76.0 315.7 11 4 0 0 18.573 37.145 0.207 17.01 2 66.2 117.4 12 1 3 1 18.794 37.588 0.209 16.57 8 53.8 302.5 13 3 1 1 18.987 37.974 0.211 16.2 8 10.8 11.9 14 4 1 0 19.142 38.284 0.213 15.91 4 16.5 13.7 15 2 4 0 20.503 41.005 0.227 13.66 4 82.0 289.5 16 3 2 1 20.627 41.254 0.229 13.48 8 10.4 9.2 17 4 2 0 20.772 41.544 0.23 13.27 4 94.7 375.2 18 1 4 1 22.494 44.987 0.248 11.09 8 16.5 19.0 19 3 3 1 23.147 46.293 0.255 10.4 8 39.4 101.6 20 4 3 0 23.279 46.557 0.257 10.27 4 123.6 495.0 21 0 0 2 24.415 48.83 0.268 9.21 2 228.5 758.8 22 2 5 0 24.911 49.822 0.273 8.8 4 93.7 243.7 23 0 2 2 26.218 52.436 0.287 7.83 4 33.5 27.7 24 2 0 2 26.293 52.585 0.288 7.78 4 55.3 75.2 25 3 4 1 26.356 52.712 0.288 7.74 8 64.5 203.1 26 4 4 0 26.476 52.952 0.289 7.66 4 9.9 2.4 27 1 5 1 26.644 53.288 0.291 7.55 8 22.8 24.7 28 5 0 1 26.652 53.305 0.291 7.55 4 20.6 10.1 29 2 1 2 26.729 53.458 0.292 7.5 8 9.8 4.5 30 5 1 1 27.085 54.169 0.296 7.27 8 25.8 30.5 31 0 6 0 27.9 55.8 0.304 6.8 2 156.8 263.7 32 2 2 2 28.009 56.019 0.305 6.74 8 24.4 25.3 33 5 2 1 28.354 56.708 0.308 6.56 8 90.7 340.6 34 6 0 0 28.539 57.078 0.31 6.46 2 59.8 36.5 35 6 1 0 28.952 57.905 0.314 6.25 4 66.3 86.7 36 2 6 0 29.623 59.245 0.321 5.94 4 61.9 71.8 37 2 3 2 30.063 60.126 0.325 5.75 8 109.1 431.9 38 3 5 1 30.121 60.242 0.326 5.72 8 68.8 170.9 39 6 2 0 30.17 60.341 0.326 5.7 4 26.4 12.5 40 4 5 0 30.231 60.462 0.327 5.68 4 1.2 0.0 41 5 3 1 30.393 60.786 0.328 5.61 8 105.6 394.3 42 1 6 1 31.178 62.356 0.336 5.3 8 53.8 96.8 43 0 4 2 31.188 62.376 0.336 5.3 4 17.2 4.9 44 4 0 2 31.454 62.909 0.339 5.2 4 54.6 48.9 45 4 1 2 31.844 63.689 0.342 5.06 8 5.5 1.0 46 6 3 0 32.139 64.277 0.345 4.96 4 51.3 41.1 47 2 4 2 32.805 65.61 0.352 4.74 8 56.9 96.9 48 4 2 2 33.0 65.999 0.354 4.68 8 70.4 146.3 49 5 4 1 33.119 66.239 0.355 4.65 8 43.3 55.0 50 3 6 1 34.372 68.744 0.366 4.3 8 58.5 92.8 51 4 6 0 34.475 68.949 0.367 4.27 4 37.7 19.1 52 2 7 0 34.658 69.315 0.369 4.23 4 61.7 50.8 53 6 4 0 34.791 69.582 0.37 4.2 4 11.1 1.6 54 4 3 2 34.881 69.761 0.371 4.17 8 90.1 213.9 55 1 7 1 36.095 72.191 0.382 3.9 8 44.4 48.5 56 2 5 2 36.167 72.334 0.383 3.88 8 69.9 119.6 57 5 5 1 36.468 72.935 0.386 3.82 8 26.5 16.9 58 7 0 1 36.475 72.949 0.386 3.82 4 43.7 23.0 59 7 1 1 36.838 73.677 0.389 3.75 8 66.4 104.3 60 4 4 2 37.442 74.884 0.395 3.64 8 7.4 1.3 61 7 2 1 37.922 75.844 0.399 3.56 8 79.3 141.1 62 6 5 0 38.075 76.149 0.4 3.53 4 58.8 38.5 63 0 8 0 38.602 77.204 0.405 3.45 2 31.2 5.3 64 0 6 2 38.634 77.268 0.405 3.44 4 120.1 156.7 65 1 0 3 38.69 77.379 0.406 3.44 4 72.6 57.1 66 1 1 3 39.046 78.093 0.409 3.38 8 10.5 2.4 67 3 7 1 39.103 78.206 0.409 3.37 8 24.7 13.0 68 6 0 2 39.179 78.358 0.41 3.36 4 47.8 24.2 69 4 7 0 39.201 78.401 0.41 3.36 4 18.0 3.4 70 6 1 2 39.534 79.069 0.413 3.32 8 53.1 59.0 71 8 0 0 39.569 79.138 0.413 3.31 2 2.3 0.0 72 7 3 1 39.706 79.412 0.415 3.29 8 20.7 8.9 73 8 1 0 39.924 79.847 0.417 3.26 4 5.0 0.3 74 2 8 0 40.084 80.168 0.418 3.24 4 6.2 0.4 75 1 2 3 40.111 80.222 0.418 3.24 8 17.7 6.4 76 2 6 2 40.116 80.232 0.418 3.24 8 47.5 46.0 77 5 6 1 40.407 80.814 0.421 3.21 8 3.6 0.3 78 6 2 2 40.596 81.191 0.422 3.18 8 19.1 7.3 79 4 5 2 40.649 81.298 0.423 3.18 8 2.4 0.1 80 8 2 0 40.982 81.965 0.426 3.14 4 50.2 24.9 81 1 8 1 41.456 82.913 0.43 3.09 8 9.2 1.7 82 3 0 3 41.639 83.278 0.431 3.07 4 56.2 30.6 83 1 3 3 41.871 83.741 0.433 3.05 8 44.4 37.9 84 6 6 0 41.97 83.939 0.434 3.04 4 39.1 14.7 85 3 1 3 41.99 83.979 0.434 3.04 8 12.5 3.0 86 7 4 1 42.171 84.342 0.436 3.02 8 16.4 5.1 87 6 3 2 42.352 84.703 0.437 3.01 8 41.0 31.9 88 8 3 0 42.736 85.471 0.44 2.97 4 20.6 4.0 89 3 2 3 43.039 86.078 0.443 2.95 8 1.7 0.1 90 1 4 3 44.316 88.632 0.453 2.87 8 6.1 0.7 91 3 8 1 44.372 88.743 0.454 2.86 8 21.7 8.5 92 4 8 0 44.467 88.934 0.455 2.86 4 81.1 59.3 93 4 6 2 44.499 88.998 0.455 2.85 8 32.2 18.7 94 2 7 2 44.67 89.339 0.456 2.85 8 50.1 45.0 95 3 3 3 44.783 89.566 0.457 2.84 8 23.8 10.2 96 6 4 2 44.795 89.589 0.457 2.84 8 9.7 1.7 97 5 7 1 44.957 89.914 0.459 2.83 8 17.6 5.5 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 0 2 0 8.973 17.947 4.93845 331.8 15.1 15.2 5.6 2 2 0 0 9.164 18.327 4.83685 852.2 38.7 38.9 5.6 3 2 1 0 10.214 20.428 4.34394 41.2 1.9 1.9 5.6 4 1 0 1 12.796 25.592 3.4779 2201.8 100.0 100.0 5.6 5 2 2 0 12.88 25.76 3.45553 143.6 6.5 6.5 5.6 6 1 1 1 13.58 27.161 3.28046 71.9 3.3 3.3 5.6 7 1 2 1 15.717 31.434 2.84352 114.6 5.2 5.2 5.6 8 2 3 0 16.441 32.881 2.72164 1527.6 69.4 69.0 5.6 9 3 0 1 18.413 36.827 2.43858 315.7 14.3 14.2 5.7 10 4 0 0 18.573 37.145 2.41843 117.4 5.3 5.3 5.7 11 1 3 1 18.794 37.588 2.39093 302.5 13.7 13.6 5.7 12 2 4 0 20.503 41.005 2.19923 289.5 13.1 13.0 5.7 13 4 2 0 20.772 41.544 2.17197 375.2 17.0 16.8 5.7 14 3 3 1 23.147 46.293 1.95958 101.6 4.6 4.5 5.7 15 4 3 0 23.279 46.557 1.94908 495.0 22.5 22.0 5.7 16 0 0 2 24.415 48.83 1.86355 758.8 34.5 33.7 5.7 17 2 5 0 24.911 49.822 1.82875 243.7 11.1 10.8 5.7 18 0 2 2 26.218 52.436 1.74354 27.7 1.3 1.2 5.8 19 2 0 2 26.293 52.585 1.73895 75.2 3.4 3.3 5.8 20 3 4 1 26.356 52.712 1.73507 203.1 9.2 9.0 5.8 21 1 5 1 26.644 53.288 1.71765 34.8 1.6 1.5 5.8 22 5 1 1 27.085 54.169 1.69179 30.5 1.4 1.3 5.8 23 0 6 0 27.9 55.8 1.64615 263.7 12.0 11.6 5.8 24 2 2 2 28.009 56.019 1.64023 25.3 1.2 1.1 5.8 25 5 2 1 28.354 56.708 1.62191 340.6 15.5 15.0 5.8 26 6 0 0 28.539 57.078 1.61228 36.5 1.7 1.6 5.8 27 6 1 0 28.952 57.905 1.59122 86.7 3.9 3.8 5.8 28 2 6 0 29.623 59.245 1.55837 71.8 3.3 3.1 5.8 29 2 3 2 30.063 60.126 1.53764 431.9 19.6 18.9 5.8 30 3 5 1 30.121 60.242 1.53496 170.9 7.8 7.5 5.8 31 5 3 1 30.393 60.786 1.52252 394.3 17.9 17.2 5.8 32 1 6 1 31.178 62.356 1.4879 101.8 4.6 4.4 5.8 33 4 0 2 31.454 62.909 1.47614 48.9 2.2 2.1 5.9 34 6 3 0 32.139 64.277 1.44798 41.1 1.9 1.8 5.9 35 2 4 2 32.805 65.61 1.42176 96.9 4.4 4.2 5.9 36 4 2 2 33.0 65.999 1.41431 146.3 6.6 6.3 5.9 37 5 4 1 33.119 66.239 1.40978 55.0 2.5 2.4 5.9 38 3 6 1 34.372 68.744 1.36438 92.8 4.2 4.0 5.9 39 2 7 0 34.658 69.315 1.35453 50.8 2.3 2.2 5.9 40 4 3 2 34.881 69.761 1.34695 213.9 9.7 9.2 5.9 41 1 7 1 36.095 72.191 1.30748 48.5 2.2 2.1 5.9 42 2 5 2 36.167 72.334 1.30525 119.6 5.4 5.1 5.9 43 7 0 1 36.475 72.949 1.29575 39.9 1.8 1.7 6.0 44 7 1 1 36.838 73.677 1.28474 104.3 4.7 4.5 6.0 45 7 2 1 37.922 75.844 1.25333 141.1 6.4 6.0 6.0 46 6 5 0 38.075 76.149 1.24906 38.5 1.7 1.6 6.0 47 0 6 2 38.634 77.268 1.23374 156.7 7.1 6.7 6.0 48 1 0 3 38.69 77.379 1.23225 57.1 2.6 2.4 6.0 49 6 0 2 39.179 78.358 1.21929 27.6 1.3 1.2 6.0 50 6 1 2 39.534 79.069 1.2101 59.0 2.7 2.5 6.0 51 2 6 2 40.116 80.232 1.19546 52.4 2.4 2.2 6.0 52 8 2 0 40.982 81.965 1.17452 24.9 1.1 1.0 6.1 53 3 0 3 41.639 83.278 1.1593 30.6 1.4 1.3 6.1 54 1 3 3 41.871 83.741 1.15406 37.9 1.7 1.6 6.1 55 6 3 2 42.352 84.703 1.1434 31.9 1.4 1.3 6.1 56 4 8 0 44.467 88.934 1.09961 59.3 2.7 2.4 6.2 57 2 7 2 44.67 89.339 1.09567 45.0 2.0 1.9 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) |