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 7, at 4.3 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[3]. 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 = 9.6349 alpha = 90.0 b = 9.9143 beta = 90.0 c = 3.7168 gamma = 90.0 Unit cell volume (cub. angs.) = 355.04 Molar volume ( cub.cm/mol.) = 53.46 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.8044 0.25 0.0 0.44 Mg = 0.93, Ti = 0.07 2 0.1336 0.4334 0.0 0.35 Ti = 0.96, Mg = 0.04 3 0.2202 0.25 0.0 0.47 O = 1.00 4 0.0465 0.8856 0.0 0.58 O = 1.00 5 0.3142 0.9379 0.0 0.54 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.8044 0.25 0.0 2 2 0.1336 0.4334 0.0 3 3 0.2202 0.25 0.0 4 4 0.0465 0.8856 0.0 5 5 0.3142 0.9379 0.0 6 1 0.1956 0.75 0.0 7 2 0.8664 0.5666 0.0 8 3 0.7798 0.75 0.0 9 4 0.9535 0.1144 0.0 10 5 0.6858 0.0621 0.0 11 2 0.1336 0.0666 0.0 12 4 0.0465 0.6144 0.0 13 5 0.3142 0.5621 0.0 14 2 0.8664 0.9334 0.0 15 4 0.9535 0.3856 0.0 16 5 0.6858 0.4379 0.0 17 1 0.6956 0.75 0.5 18 2 0.3664 0.9334 0.5 19 3 0.2798 0.75 0.5 20 4 0.4535 0.3856 0.5 21 5 0.1858 0.4379 0.5 22 1 0.3044 0.25 0.5 23 2 0.6336 0.0666 0.5 24 3 0.7202 0.25 0.5 25 4 0.5465 0.6144 0.5 26 5 0.8142 0.5621 0.5 27 2 0.3664 0.5666 0.5 28 4 0.4535 0.1144 0.5 29 5 0.1858 0.0621 0.5 30 2 0.6336 0.4334 0.5 31 4 0.5465 0.8856 0.5 32 5 0.8142 0.9379 0.5 X-ray density (g/cm cub.) = 3.74 MU (1/cm) = 407.415 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 1.9675 4 2.1854 5 1.9675 4 2.1854 5 2.0278 3 2.0278 3 2 Ti ,Mg 2.568 6 2.0006 3 1.981 4 2.1578 5 1.7988 4 1.9258 5 1.9258 5 3 O 3.264 12 3.2241 5 2.9001 4 3.2241 5 2.9001 4 3.2115 4 3.2115 4 2.6521 5 2.6521 5 3.2115 4 3.2115 4 2.6521 5 2.6521 5 4 O 3.264 10 2.6309 5 2.9001 3 2.439 4 2.6888 4 3.2115 3 3.2115 3 2.8839 5 2.8839 5 2.955 5 2.955 5 5 O 3.264 10 3.2241 3 2.6309 4 2.6521 3 2.6521 3 2.8839 4 2.8839 4 2.5496 5 2.5496 5 2.955 4 2.955 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 8.939 17.879 0.101 79.9 2 78.0 772.2 2 2 0 0 9.201 18.401 0.104 75.3 2 69.7 580.6 3 2 1 0 10.24 20.48 0.115 60.37 4 38.2 280.0 4 1 0 1 12.834 25.668 0.144 37.67 4 142.5 2426.6 5 2 2 0 12.883 25.766 0.145 37.37 4 26.0 80.3 6 1 1 1 13.611 27.221 0.153 33.27 8 1.6 0.5 7 1 2 1 15.729 31.458 0.176 24.42 8 34.7 186.2 8 2 3 0 16.419 32.837 0.183 22.26 4 148.7 1561.1 9 0 4 0 18.106 36.212 0.202 17.98 2 4.0 0.5 10 3 0 1 18.48 36.96 0.206 17.19 4 75.9 314.1 11 4 0 0 18.65 37.3 0.208 16.85 2 83.3 185.5 12 1 3 1 18.782 37.565 0.209 16.59 8 54.1 308.2 13 3 1 1 19.048 38.096 0.212 16.08 8 14.1 20.3 14 4 1 0 19.214 38.427 0.214 15.78 4 31.7 50.2 15 2 4 0 20.456 40.913 0.227 13.73 4 78.0 265.0 16 3 2 1 20.672 41.343 0.229 13.41 8 6.3 3.4 17 4 2 0 20.827 41.653 0.231 13.19 4 98.7 407.9 18 1 4 1 22.457 44.915 0.248 11.13 8 27.9 55.2 19 3 3 1 23.169 46.338 0.255 10.38 8 49.3 160.2 20 4 3 0 23.311 46.621 0.257 10.23 4 105.1 358.4 21 0 0 2 24.487 48.974 0.269 9.15 2 230.4 770.9 22 2 5 0 24.84 49.68 0.273 8.86 4 111.3 348.2 23 0 2 2 26.273 52.547 0.287 7.8 4 50.2 62.4 24 3 4 1 26.354 52.707 0.288 7.74 8 47.0 108.4 25 2 0 2 26.376 52.752 0.288 7.73 4 46.7 53.4 26 4 4 0 26.482 52.965 0.289 7.66 4 16.7 6.7 27 1 5 1 26.583 53.166 0.29 7.59 8 30.3 44.3 28 5 0 1 26.761 53.521 0.292 7.48 4 32.9 25.7 29 2 1 2 26.808 53.616 0.293 7.45 8 25.5 30.7 30 5 1 1 27.188 54.377 0.297 7.21 8 38.4 67.3 31 0 6 0 27.786 55.571 0.303 6.86 2 162.9 288.8 32 2 2 2 28.076 56.153 0.306 6.7 8 19.1 15.5 33 5 2 1 28.445 56.891 0.309 6.51 8 94.8 371.4 34 6 0 0 28.665 57.329 0.311 6.4 2 56.6 32.5 35 6 1 0 29.074 58.147 0.315 6.2 4 63.1 78.2 36 2 6 0 29.526 59.053 0.32 5.98 4 50.1 47.6 37 3 5 1 30.091 60.183 0.325 5.73 8 71.3 184.8 38 2 3 2 30.112 60.224 0.326 5.73 8 111.1 448.2 39 4 5 0 30.209 60.419 0.327 5.68 4 14.4 3.7 40 6 2 0 30.28 60.559 0.327 5.66 4 28.0 14.1 41 5 3 1 30.465 60.93 0.329 5.58 8 104.5 386.7 42 1 6 1 31.09 62.18 0.335 5.33 8 66.3 148.9 43 0 4 2 31.202 62.404 0.336 5.29 4 6.5 0.7 44 4 0 2 31.568 63.136 0.34 5.16 4 66.6 72.7 45 4 1 2 31.954 63.909 0.344 5.02 8 16.4 8.6 46 6 3 0 32.229 64.459 0.346 4.93 4 76.6 91.8 47 2 4 2 32.831 65.663 0.352 4.74 8 54.2 88.2 48 4 2 2 33.099 66.198 0.354 4.65 8 74.4 163.6 49 5 4 1 33.168 66.337 0.355 4.63 8 39.6 46.0 50 3 6 1 34.313 68.627 0.366 4.32 8 65.7 118.1 51 4 6 0 34.424 68.847 0.367 4.29 4 52.4 37.4 52 2 7 0 34.533 69.065 0.368 4.26 4 51.1 35.3 53 6 4 0 34.859 69.717 0.371 4.18 4 8.5 1.0 54 4 3 2 34.963 69.927 0.372 4.15 8 76.9 156.1 55 1 7 1 35.978 71.955 0.381 3.92 8 24.0 14.3 56 2 5 2 36.167 72.335 0.383 3.88 8 83.6 172.4 57 5 5 1 36.49 72.98 0.386 3.82 8 34.3 28.5 58 7 0 1 36.639 73.278 0.387 3.79 4 45.9 25.4 59 7 1 1 36.999 73.999 0.391 3.72 8 57.1 77.1 60 4 4 2 37.503 75.006 0.395 3.63 8 13.4 4.1 61 7 2 1 38.073 76.146 0.4 3.53 8 82.5 152.7 62 6 5 0 38.116 76.232 0.401 3.52 4 56.7 35.9 63 0 8 0 38.429 76.859 0.403 3.48 2 47.7 12.6 64 0 6 2 38.593 77.186 0.405 3.45 4 126.1 174.0 65 1 0 3 38.818 77.636 0.407 3.42 4 77.2 64.5 66 3 7 1 39.012 78.025 0.409 3.39 8 25.6 14.0 67 4 7 0 39.117 78.234 0.41 3.37 4 9.9 1.0 68 1 1 3 39.172 78.343 0.41 3.37 8 0.7 0.0 69 6 0 2 39.342 78.684 0.412 3.34 4 44.6 21.1 70 6 1 2 39.694 79.389 0.415 3.29 8 51.0 54.4 71 8 0 0 39.76 79.52 0.415 3.29 2 15.5 1.3 72 7 3 1 39.842 79.684 0.416 3.27 8 44.1 40.5 73 2 8 0 39.925 79.85 0.417 3.26 4 9.7 1.0 74 2 6 2 40.087 80.174 0.418 3.24 8 38.9 31.2 75 8 1 0 40.111 80.223 0.418 3.24 4 3.1 0.1 76 1 2 3 40.227 80.454 0.419 3.23 8 22.4 10.3 77 5 6 1 40.399 80.798 0.421 3.21 8 11.7 2.8 78 4 5 2 40.685 81.37 0.423 3.17 8 9.7 1.9 79 6 2 2 40.747 81.493 0.424 3.17 8 21.1 8.9 80 8 2 0 41.161 82.322 0.427 3.12 4 52.0 26.8 81 1 8 1 41.304 82.607 0.428 3.11 8 16.5 5.3 82 3 0 3 41.789 83.577 0.433 3.06 4 56.4 30.9 83 1 3 3 41.973 83.946 0.434 3.04 8 44.5 38.2 84 6 6 0 41.981 83.962 0.434 3.04 4 35.3 12.0 85 3 1 3 42.137 84.273 0.435 3.03 8 14.2 3.9 86 7 4 1 42.287 84.573 0.437 3.01 8 23.9 10.9 87 6 3 2 42.488 84.977 0.438 3.0 8 61.9 72.9 88 8 3 0 42.9 85.8 0.442 2.96 4 21.1 4.2 89 3 2 3 43.178 86.355 0.444 2.94 8 2.0 0.1 90 3 8 1 44.244 88.487 0.453 2.87 8 27.7 14.0 91 4 8 0 44.346 88.692 0.454 2.86 4 89.7 73.2 92 1 4 3 44.399 88.799 0.454 2.86 8 13.4 3.3 93 4 6 2 44.506 89.011 0.455 2.85 8 44.7 36.2 94 2 7 2 44.607 89.214 0.456 2.85 8 41.1 30.6 95 3 3 3 44.908 89.816 0.458 2.83 8 31.8 18.2 96 6 4 2 44.913 89.825 0.458 2.83 8 6.9 0.9 97 5 7 1 44.915 89.83 0.458 2.83 8 1.4 0.0 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 0 2 0 8.939 17.879 4.95715 772.2 31.8 32.0 5.6 2 2 0 0 9.201 18.401 4.81745 580.6 23.9 24.0 5.6 3 2 1 0 10.24 20.48 4.333 280.0 11.5 11.6 5.6 4 1 0 1 12.834 25.668 3.46772 2426.6 100.0 100.0 5.6 5 2 2 0 12.883 25.766 3.45478 80.3 3.3 3.3 5.6 6 1 2 1 15.729 31.458 2.84148 186.2 7.7 7.6 5.6 7 2 3 0 16.419 32.837 2.72517 1561.1 64.3 64.0 5.6 8 3 0 1 18.48 36.96 2.4301 314.1 12.9 12.8 5.7 9 4 0 0 18.65 37.3 2.40873 185.5 7.6 7.6 5.7 10 1 3 1 18.782 37.565 2.39236 308.2 12.7 12.6 5.7 11 4 1 0 19.214 38.427 2.34064 50.2 2.1 2.0 5.7 12 2 4 0 20.456 40.913 2.20397 265.0 10.9 10.8 5.7 13 4 2 0 20.827 41.653 2.1665 407.9 16.8 16.6 5.7 14 1 4 1 22.457 44.915 2.01645 55.2 2.3 2.2 5.7 15 3 3 1 23.169 46.338 1.95778 160.2 6.6 6.5 5.7 16 4 3 0 23.311 46.621 1.94655 358.4 14.8 14.5 5.7 17 0 0 2 24.487 48.974 1.8584 770.9 31.8 31.1 5.7 18 2 5 0 24.84 49.68 1.83361 348.2 14.3 14.0 5.7 19 0 2 2 26.273 52.547 1.74014 62.4 2.6 2.5 5.8 20 3 4 1 26.354 52.707 1.73522 161.8 6.7 6.5 5.8 21 1 5 1 26.583 53.166 1.72133 44.3 1.8 1.8 5.8 22 5 0 1 26.761 53.521 1.71073 25.7 1.1 1.0 5.8 23 2 1 2 26.808 53.616 1.70794 30.7 1.3 1.2 5.8 24 5 1 1 27.188 54.377 1.68582 67.3 2.8 2.7 5.8 25 0 6 0 27.786 55.571 1.65238 288.8 11.9 11.5 5.8 26 5 2 1 28.445 56.891 1.61714 371.4 15.3 14.8 5.8 27 6 0 0 28.665 57.329 1.60582 32.5 1.3 1.3 5.8 28 6 1 0 29.074 58.147 1.58516 78.2 3.2 3.1 5.8 29 2 6 0 29.526 59.053 1.563 47.6 2.0 1.9 5.8 30 2 3 2 30.112 60.224 1.53538 633.0 26.1 25.1 5.8 31 5 3 1 30.465 60.93 1.51925 386.7 15.9 15.3 5.8 32 1 6 1 31.09 62.18 1.49169 148.9 6.1 5.9 5.8 33 4 0 2 31.568 63.136 1.47138 72.7 3.0 2.9 5.9 34 6 3 0 32.229 64.459 1.44433 91.8 3.8 3.6 5.9 35 2 4 2 32.831 65.663 1.42074 88.2 3.6 3.5 5.9 36 4 2 2 33.099 66.198 1.41055 163.6 6.7 6.4 5.9 37 5 4 1 33.168 66.337 1.40793 46.0 1.9 1.8 5.9 38 3 6 1 34.313 68.627 1.36642 118.1 4.9 4.6 5.9 39 4 6 0 34.424 68.847 1.36259 37.4 1.5 1.5 5.9 40 2 7 0 34.533 69.065 1.35882 35.3 1.5 1.4 5.9 41 4 3 2 34.963 69.927 1.34417 156.1 6.4 6.1 5.9 42 2 5 2 36.167 72.335 1.30524 172.4 7.1 6.7 5.9 43 5 5 1 36.49 72.98 1.29528 28.5 1.2 1.1 6.0 44 7 0 1 36.639 73.278 1.29075 25.4 1.0 1.0 6.0 45 7 1 1 36.999 73.999 1.27995 77.1 3.2 3.0 6.0 46 7 2 1 38.073 76.146 1.2491 152.7 6.3 5.9 6.0 47 6 5 0 38.116 76.232 1.24791 35.9 1.5 1.4 6.0 48 0 6 2 38.593 77.186 1.23485 174.0 7.2 6.7 6.0 49 1 0 3 38.818 77.636 1.22882 64.5 2.7 2.5 6.0 50 6 1 2 39.694 79.389 1.20603 54.4 2.2 2.1 6.0 51 7 3 1 39.842 79.684 1.2023 40.5 1.7 1.6 6.0 52 2 6 2 40.087 80.174 1.19618 31.3 1.3 1.2 6.0 53 8 2 0 41.161 82.322 1.17032 26.8 1.1 1.0 6.1 54 3 0 3 41.789 83.577 1.15591 30.9 1.3 1.2 6.1 55 1 3 3 41.973 83.946 1.15177 50.2 2.1 1.9 6.1 56 6 3 2 42.488 84.977 1.14041 72.9 3.0 2.8 6.1 57 4 8 0 44.346 88.692 1.10199 73.2 3.0 2.7 6.2 58 4 6 2 44.506 89.011 1.09886 36.2 1.5 1.4 6.2 59 2 7 2 44.607 89.214 1.09689 30.6 1.3 1.1 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) |