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 *** *********************** WOODHOUSEITE 1 CaAl(3)[PO(4)][SO(4)](OH)(6) Hexagonal R 3(-)m Z = 3 R =0.057 NR =249 22 .2 .1990 Ref.Str.: Kato T. (1977) * Neues Jb. Miner., Mh., H.2, 54-58 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 6.993 alpha = 90.0 b = 6.993 beta = 90.0 c = 16.386 gamma = 120.0 Unit cell volume (cub. angs.) = 693.95 Molar volume ( cub.cm/mol.) = 139.33 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.0 0.0 Ca = 1.00 2 0.0 0.0 0.3104 0.0 P = 0.5 , S = 0.5 3 0.1667 0.8333 0.8333 0.0 Al = 1.00 4 0.0 0.0 0.402 0.0 O = 1.00 5 0.2145 0.7855 0.9455 0.0 O = 1.00 6 0.1232 0.8768 0.135 0.0 OH = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.0 0.0 0.3104 3 3 0.1667 0.8333 0.8333 4 4 0.0 0.0 0.402 5 5 0.2145 0.7855 0.9455 6 6 0.1232 0.8768 0.135 7 3 0.1667 0.3333 0.8333 8 3 0.6667 0.8333 0.8333 9 5 0.2145 0.429 0.9455 10 5 0.571 0.7855 0.9455 11 6 0.1232 0.2464 0.135 12 6 0.7536 0.8768 0.135 13 1 0.6667 0.3333 0.3333 14 1 0.3333 0.6667 0.6667 15 2 0.6667 0.3333 0.6437 16 2 0.3333 0.6667 0.9771 17 3 0.8333 0.6667 0.1667 18 3 0.0 0.5 0.5 19 4 0.6667 0.3333 0.7353 20 4 0.3333 0.6667 0.0687 21 5 0.8812 0.7623 0.2788 22 5 0.9043 0.4522 0.6122 23 6 0.7899 0.5797 0.4683 24 6 0.0869 0.5435 0.8017 25 3 0.3333 0.1667 0.1667 26 3 0.5 0.5 0.5 27 3 0.8333 0.1667 0.1667 28 3 0.5 0.0 0.5 29 5 0.2377 0.1188 0.2788 30 5 0.5478 0.4522 0.6122 31 5 0.8812 0.1188 0.2788 32 5 0.5478 0.0956 0.6122 33 6 0.4203 0.2101 0.4683 34 6 0.4565 0.5435 0.8017 35 6 0.7899 0.2101 0.4683 36 6 0.4565 0.913 0.8017 37 2 0.0 0.0 0.6896 38 4 0.0 0.0 0.598 39 5 0.7855 0.2145 0.0545 40 6 0.8768 0.1232 0.865 41 5 0.7855 0.571 0.0545 42 5 0.429 0.2145 0.0545 43 6 0.8768 0.7536 0.865 44 6 0.2464 0.1232 0.865 45 2 0.3333 0.6667 0.3563 46 2 0.6667 0.3333 0.0229 47 4 0.3333 0.6667 0.2647 48 4 0.6667 0.3333 0.9313 49 5 0.1188 0.2377 0.7212 50 5 0.0957 0.5478 0.3878 51 6 0.2101 0.4203 0.5317 52 6 0.9131 0.4565 0.1983 53 5 0.7623 0.8812 0.7212 54 5 0.4522 0.5478 0.3878 55 5 0.1188 0.8812 0.7212 56 5 0.4522 0.9044 0.3878 57 6 0.5797 0.7899 0.5317 58 6 0.5435 0.4565 0.1983 59 6 0.2101 0.7899 0.5317 60 6 0.5435 0.087 0.1983 X-ray density (g/cm cub.) = 2.97 MU (1/cm) = 130.78 Mass attenuation coefficient (cm**2/g) = 44.009 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ca 2.928 12 2.7473 5 2.6684 6 2.7472 5 2.7472 5 2.6683 6 2.6683 6 2.7473 5 2.6684 6 2.7472 5 2.7472 5 2.6683 6 2.6683 6 2 P ,S 2.28 4 1.501 4 1.5295 5 1.5295 5 1.5296 5 3 Al 2.364 6 1.9272 5 1.8865 6 1.8864 6 1.8865 6 1.8865 6 1.927 5 4 O 3.312 7 2.4789 5 2.7676 6 2.4789 5 2.479 5 2.7676 6 2.7676 6 3.2117 4 5 O 3.312 10 3.2962 6 2.4931 5 2.4931 5 2.4788 4 2.776 6 2.7759 6 3.1528 5 3.1528 5 2.6153 6 2.6153 6 6 OH 3.36 11 3.2962 5 2.5845 6 2.5845 6 2.7676 4 2.7758 5 2.7758 5 2.6153 5 2.6153 5 3.3155 4 2.7486 6 2.7487 6 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 1 7.793 15.587 0.088 105.82 6 54.4 389.5 2 0 0 3 8.107 16.214 0.092 97.62 2 2.6 0.3 3 1 0 -2 9.1 18.201 0.103 77.02 6 75.3 544.7 4 1 1 0 12.727 25.453 0.143 38.35 6 109.2 569.9 5 1 0 4 13.121 26.242 0.147 35.95 6 5.6 1.4 6 2 0 -1 14.992 29.984 0.168 27.08 6 130.2 571.7 7 1 1 3 15.163 30.327 0.17 26.42 12 157.5 1633.5 8 1 0 -5 15.501 31.001 0.173 25.2 6 44.5 62.1 9 2 0 2 15.736 31.471 0.176 24.4 6 33.6 34.3 10 0 0 6 16.383 32.765 0.183 22.37 2 136.1 172.2 11 2 0 -4 18.441 36.883 0.205 17.27 6 57.6 71.4 12 2 1 1 19.864 39.727 0.221 14.66 12 14.5 7.6 13 2 0 5 20.264 40.528 0.225 14.02 6 58.0 58.8 14 2 1 -2 20.451 40.901 0.227 13.74 12 75.2 193.4 15 1 0 7 20.658 41.315 0.229 13.43 6 199.2 663.9 16 1 1 6 20.971 41.941 0.232 12.99 12 27.9 25.2 17 3 0 0 22.431 44.862 0.248 11.16 6 18.2 4.6 18 2 1 4 22.674 45.348 0.25 10.9 12 36.9 37.1 19 1 0 -8 23.39 46.781 0.258 10.15 6 2.1 0.1 20 3 0 -3 24.004 48.008 0.264 9.58 6 236.0 664.4 21 3 0 3 24.004 48.008 0.264 9.58 6 37.7 16.9 22 2 1 -5 24.234 48.469 0.266 9.37 12 15.0 5.2 23 2 0 -7 24.577 49.155 0.27 9.08 6 49.3 27.5 24 0 0 9 25.029 50.058 0.275 8.71 2 104.8 39.7 25 2 2 0 26.142 52.284 0.286 7.89 6 230.1 520.3 26 2 0 8 27.002 54.004 0.295 7.33 6 59.1 31.9 27 3 1 -1 27.451 54.903 0.299 7.06 12 8.3 1.2 28 2 2 3 27.556 55.113 0.3 6.99 12 9.3 1.5 29 3 1 2 27.913 55.826 0.304 6.79 12 51.4 44.6 30 2 1 7 28.077 56.154 0.306 6.7 12 47.6 37.8 31 3 0 -6 28.327 56.653 0.308 6.57 6 29.2 7.0 32 3 0 6 28.327 56.653 0.308 6.57 6 31.0 7.9 33 1 1 9 28.489 56.979 0.31 6.49 12 60.3 58.7 34 1 0 10 29.143 58.286 0.316 6.16 6 50.1 19.3 35 3 1 -4 29.712 59.424 0.322 5.9 12 33.3 16.3 36 2 1 -8 30.308 60.616 0.328 5.64 12 76.1 81.3 37 4 0 1 30.726 61.451 0.332 5.47 6 73.5 36.8 38 3 1 5 31.019 62.037 0.334 5.36 12 74.9 74.9 39 4 0 -2 31.156 62.313 0.336 5.31 6 105.4 73.5 40 2 2 6 31.543 63.087 0.34 5.17 12 118.9 181.9 41 1 0 -11 32.175 64.35 0.346 4.95 6 10.4 0.7 42 2 0 -10 32.31 64.62 0.347 4.9 6 243.3 361.5 43 4 0 4 32.847 65.694 0.352 4.73 6 100.5 59.5 44 3 2 1 33.807 67.614 0.361 4.45 12 44.9 22.4 45 4 0 -5 34.086 68.171 0.364 4.38 6 46.9 12.0 46 3 2 -2 34.217 68.434 0.365 4.34 12 65.7 46.7 47 0 0 12 34.34 68.68 0.366 4.31 2 20.6 0.8 48 3 1 -7 34.363 68.726 0.366 4.3 12 79.3 67.4 49 3 0 -9 34.731 69.463 0.37 4.21 6 126.7 84.1 50 3 0 9 34.731 69.463 0.37 4.21 6 24.5 3.2 51 2 0 11 35.189 70.378 0.374 4.1 6 79.0 31.8 52 2 1 10 35.318 70.637 0.375 4.07 12 26.4 7.1 53 4 1 0 35.652 71.304 0.378 3.99 12 80.2 64.0 54 3 2 4 35.833 71.667 0.38 3.96 12 14.0 1.9 55 3 1 8 36.375 72.75 0.385 3.84 12 22.3 4.7 56 4 1 -3 36.847 73.694 0.389 3.75 12 82.2 63.1 57 4 1 3 36.847 73.694 0.389 3.75 12 121.1 137.0 58 3 2 -5 37.026 74.052 0.391 3.72 12 29.7 8.2 59 1 1 12 37.271 74.543 0.393 3.67 12 17.6 2.8 60 4 0 7 37.294 74.588 0.393 3.67 6 41.2 7.8 61 2 2 9 37.65 75.3 0.397 3.6 12 39.9 14.3 62 2 1 -11 38.094 76.187 0.4 3.53 12 13.8 1.7 63 1 0 13 38.624 77.248 0.405 3.45 6 83.8 30.1 64 4 0 -8 39.247 78.494 0.411 3.35 6 20.7 1.8 65 5 0 -1 39.62 79.239 0.414 3.3 6 10.6 0.5 66 5 0 2 40.006 80.011 0.417 3.25 6 57.5 13.4 67 3 2 7 40.144 80.288 0.418 3.24 12 153.0 188.9 68 4 1 -6 40.355 80.709 0.42 3.21 12 29.5 7.0 69 4 1 6 40.355 80.709 0.42 3.21 12 19.3 3.0 70 3 1 -10 41.05 82.101 0.426 3.13 12 99.5 77.2 71 3 3 0 41.369 82.737 0.429 3.1 6 163.4 103.1 72 2 0 -13 41.448 82.896 0.43 3.09 6 15.2 0.9 73 5 0 -4 41.542 83.084 0.43 3.08 6 37.0 5.3 74 3 2 -8 42.061 84.122 0.435 3.03 12 3.5 0.1 75 1 0 -14 42.09 84.18 0.435 3.03 6 10.0 0.4 76 4 2 -1 42.428 84.857 0.438 3.0 12 50.5 19.1 77 3 3 3 42.515 85.029 0.439 2.99 12 83.6 52.1 78 5 0 5 42.687 85.375 0.44 2.98 6 7.2 0.2 79 4 2 2 42.81 85.619 0.441 2.97 12 37.9 10.6 80 3 0 -12 42.924 85.849 0.442 2.96 6 22.4 1.9 81 3 0 12 42.924 85.849 0.442 2.96 6 101.5 38.0 82 3 1 11 43.721 87.443 0.449 2.9 12 1.8 0.0 83 4 0 10 43.843 87.687 0.45 2.89 6 131.7 62.6 84 2 1 13 44.238 88.475 0.453 2.87 12 112.3 90.2 85 4 2 -4 44.331 88.662 0.454 2.86 12 77.5 42.9 86 0 0 15 44.84 89.68 0.458 2.84 2 26.9 0.9 87 2 0 14 44.876 89.751 0.458 2.83 6 29.1 3.0 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 0 1 7.793 15.587 5.68056 389.5 23.8 24.1 5.6 2 1 0 2 9.1 18.201 4.87006 544.7 33.3 33.6 5.6 3 1 1 0 12.727 25.453 3.4965 569.9 34.9 35.0 5.6 4 2 0 1 14.992 29.984 2.97764 571.7 35.0 35.0 5.6 5 1 1 3 15.163 30.327 2.9448 1633.5 100.0 100.0 5.6 6 1 0 5 15.501 31.001 2.88225 62.1 3.8 3.8 5.6 7 2 0 2 15.736 31.471 2.84028 34.3 2.1 2.1 5.6 8 0 0 6 16.383 32.765 2.731 172.2 10.5 10.5 5.6 9 2 0 4 18.441 36.883 2.43503 71.4 4.4 4.3 5.7 10 2 0 5 20.264 40.528 2.22403 58.8 3.6 3.6 5.7 11 2 1 2 20.451 40.901 2.20457 193.4 11.8 11.7 5.7 12 1 0 7 20.658 41.315 2.18343 663.9 40.6 40.2 5.7 13 1 1 6 20.971 41.941 2.15229 25.2 1.5 1.5 5.7 14 2 1 4 22.674 45.348 1.99821 37.1 2.3 2.2 5.7 15 3 0 3 24.004 48.008 1.89352 681.3 41.7 41.0 5.7 16 2 0 7 24.577 49.155 1.85199 27.5 1.7 1.6 5.7 17 0 0 9 25.029 50.058 1.82067 39.7 2.4 2.4 5.7 18 2 2 0 26.142 52.284 1.74825 520.3 31.9 31.1 5.8 19 2 0 8 27.002 54.004 1.69657 31.9 1.9 1.9 5.8 20 3 1 2 27.913 55.826 1.64544 44.6 2.7 2.7 5.8 21 2 1 7 28.077 56.154 1.63659 37.8 2.3 2.2 5.8 22 1 1 9 28.489 56.979 1.61486 58.7 3.6 3.5 5.8 23 1 0 10 29.143 58.286 1.58173 19.3 1.2 1.1 5.8 24 2 1 8 30.308 60.616 1.52637 81.3 5.0 4.8 5.8 25 4 0 1 30.726 61.451 1.50761 36.8 2.3 2.2 5.8 26 3 1 5 31.019 62.037 1.49477 74.9 4.6 4.4 5.8 27 4 0 2 31.156 62.313 1.48882 73.5 4.5 4.3 5.8 28 2 2 6 31.543 63.087 1.4724 181.9 11.1 10.7 5.9 29 2 0 10 32.31 64.62 1.44113 361.5 22.1 21.3 5.9 30 4 0 4 32.847 65.694 1.42014 59.5 3.6 3.5 5.9 31 3 2 1 33.807 67.614 1.3844 22.4 1.4 1.3 5.9 32 3 2 2 34.217 68.434 1.36981 46.7 2.9 2.7 5.9 33 3 1 7 34.363 68.726 1.36469 67.4 4.1 3.9 5.9 34 3 0 9 34.731 69.463 1.35201 87.3 5.3 5.1 5.9 35 2 0 11 35.189 70.378 1.33665 31.8 1.9 1.9 5.9 36 4 1 0 35.652 71.304 1.32155 64.0 3.9 3.7 5.9 37 4 1 3 36.847 73.694 1.28449 200.1 12.2 11.6 6.0 38 1 0 13 38.624 77.248 1.23402 30.1 1.8 1.7 6.0 39 3 2 7 40.144 80.288 1.19477 188.9 11.6 10.8 6.0 40 3 1 10 41.05 82.101 1.17291 77.2 4.7 4.4 6.1 41 3 3 0 41.369 82.737 1.1655 103.1 6.3 5.8 6.1 42 4 2 1 42.428 84.857 1.14172 19.1 1.2 1.1 6.1 43 3 3 3 42.515 85.029 1.13984 52.1 3.2 2.9 6.1 44 3 0 12 42.924 85.849 1.13105 39.8 2.4 2.2 6.1 45 4 0 10 43.843 87.687 1.11201 62.6 3.8 3.5 6.2 46 2 1 13 44.238 88.475 1.10413 90.2 5.5 5.0 6.2 47 4 2 4 44.331 88.662 1.10229 42.9 2.6 2.4 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) |