* ---------------------------------------------------------- * Structural information for the analysis of samples in the IUCr CPD round robin on Quantitative Phase Analysis * ---------------------------------------------------------- * (1) This file contains the crystal structure information required to run analytical programs such as the Rietveld method. The structures supplied here are for convenience only. You may use your preferred structural information if you wish. Please give a reference to the source of your crystal structures. (2) For the site occupation factors (occ) used here, a value of 1.0 represents a fully occupied site. You may have to modify these values to suit the analysis program you are using. ' ---------------------------------------------------------------------------- ' Corundum - Al2O3 ' Reference N. Ishizawa, T. Miyata, I. Minato, F. Marumo & S. Iwai, "A Structural Investigation of alpha-Al2O3 at 2170K", Acta Cryst., (1980), B36, 228-230. space_group (R_-3_C) site Al x 0.00000 y 0.00000 z 0.35228 occ AL+3 1.00 beq 0.32 site O x 0.30640 y 0.00000 z 0.25000 occ O-2 1.00 beq 0.33 a 4.75920 b 4.75920 c 12.992 alpha 90 beta 90 gamma 120 ' ---------------------------------------------------------------------------- ' Fluorite - CaF2 ' Reference Ralph W.G. Wyckoff, "Crystal Structures", Volume 1, Second Edition, page 240. space_group (F_M_3_M) site Ca x 0.00000 y 0.00000 z 0.00000 occ CA+2 1.00 beq 0.41 site F x 0.25000 y 0.25000 z 0.25000 occ F-1 1.00 beq 0.62 a 5.4649 b 5.4649 c 5.4649 alpha 90 beta 90 gamma 90 ' ---------------------------------------------------------------------------- ' Zincite - ZnO ' Reference Ralph W.G. Wyckoff, "Crystal Structures", Volume 1, Second Edition, page 111. space_group (P_63_M_C) site Zn x = 1/3 ; y = 2/3 ; z 0.50000 occ Zn+2 1.00 beq 0.454 site O x = 1/3 ; y = 2/3 ; z 0.88015 occ O-2 1.00 beq 0.732 a 3.2501 b 3.2501 c 5.2071 alpha 90 beta 90 gamma 120 ' ---------------------------------------------------------------------------- ' Brucite - Mg(OH)2 ' Reference Zigan F. & Rothbauer R. "Neutronenbeugungsmessungen am Brucit" Neues Jb. Miner. Mh. (1967), 137-143. Also see Structure Reports V32 P242. space_group (P_-3_M_1) site Mg x 0.00000 y 0.00000 z 0.00000 occ MG+2 1.00 beq 0.50 site O x = 1/3 ; y = 2/3 ; z 0.22160 occ O-2 1.00 beq 1.00 site H x = 1/3 ; y = 2/3 ; z 0.43000 occ H 1.00 beq 1.00 a 3.1470 b 3.1470 c 4.7690 alpha 90 beta 90 gamma 120 ' ---------------------------------------------------------------------------- ' Zircon - ZrSiO4 ' Reference Hazen R.M. & Finger L.W. "Crystal Structure and Compressibility of Zircon at High Pressure" American Mineralogist (1979), V64, 196-201. space_group (I_41/A_M_D) site Zr x 0.00000 y 0.75000 z 0.12500 occ ZR+4 1.00 beq 0.28 site Si x 0.00000 y 0.25000 z 0.37500 occ SI+4 1.00 beq 0.31 site O x 0.00000 y 0.06600 z 0.19510 occ O-2 1.00 beq 0.50 a 6.6042 b 6.6042 c 5.9796 alpha 90 beta 90 gamma 90 ' ---------------------------------------------------------------------------- ' Magnetite - Fe3O4 ' Reference Hill R.J., Craig J.R. & Gibbs G.V. (1979), "Systematics of the Spinel Structure Type", Phys. Chem. Minerals, 4, 317-339. space_group (F_D_3_M) site Fe x 0.12500 y 0.12500 z 0.12500 occ FE+2 1.00 beq 0.16 site Fe x 0.50000 y 0.50000 z 0.50000 occ FE+3 1.00 beq 0.86 site O x 0.25480 y 0.25480 z 0.25480 occ O-2 1.00 beq 0.65 a 8.3940 b 8.3940 c 8.3940 alpha 90 beta 90 gamma 90 ' ----------------------------------------- ' Structures for Synthetic Bauxite sample ' ---------------------------------------------------------------------------- ' Anatase - TiO2 ' Reference Horn M. and Schwerdtfeger C.F., Zeitsschrift fur Kristallographie, (1972) "Refinement of the Structure of Anatase at Several Temperatures", Bd. 136, 273 - 278. space_group (I_41/A_M_D) site TI x 0.00000 y 0.75000 z 0.12500 occ TI+4 1.00 beq 0.39 site O x 0.00000 y 0.25000 z 0.08310 occ O-2 1.00 beq 0.61 a 3.7852 b 3.7852 c 9.5139 alpha 90 beta 90 gamma 90 ' ---------------------------------------------------------------------------- ' Boehmite - AlOOH ' Reference Charles E. Corbato et al. (1985), "Structure Refinement of Deuterated Boehmite", Clays and Clay Minerals V33 No.1 71 - 75. space_group (C_M_C_M) site AL x 0.00000 y -0.31780 z 0.25000 occ AL 1.00 beq 0.43 site O1 x 0.00000 y 0.29010 z 0.25000 occ O 1.00 beq 0.64 site O2 x 0.00000 y 0.08100 z 0.25000 occ O 1.00 beq 0.65 site H x 0.00000 y 0.02360 z 0.06870 occ H 1.00 beq 1.61 a 2.8672 b 12.2321 c 3.6998 alpha 90 beta 90 gamma 90 ' ---------------------------------------------------------------------------- ' Goethite - FeOOH ' Reference Szytuta A. et al. "Neutron Diffraction Studies of alpha-FeOOH" Physica Status Solidi (1968), 26, 429-434. See also Structure Reports Vol 33A p266. space_group (P_N_M_A) site FE x 0.14500 y 0.25000 z -0.04500 occ FE 1.00 beq 0.40 site O1 x -0.19900 y 0.25000 z 0.28800 occ O 1.00 beq 1.00 site O2 x -0.05300 y 0.25000 z -0.19800 occ O 1.00 beq 1.00 site H x -0.08000 y 0.25000 z -0.38000 occ H 1.00 beq 1.50 a 9.9560 b 3.0215 c 4.6080 alpha 90 beta 90 gamma 90 ' ---------------------------------------------------------------------------- ' Hematite - Fe2O3 ' Reference Blake R.L. & Hessevick R.E. "Refinement of the Hematite Structure", American Mineralogist (1966), V51, 123-129. space_group (R_-3_C) site FE x 0.00000 y 0.00000 z 0.35530 occ FE+3 1.00 beq 0.50 site O x 0.30590 y 0.00000 z 0.25000 occ O-2 1.00 beq 0.70 a 5.0356 b 5.0356 c 13.7489 alpha 90 beta 90 gamma 120 ' ---------------------------------------------------------------------------- ' Quartz - SiO2 ' Reference Le Page Y. & Donnay G. "Refinement of the Crystal Structure of Low Quartz", Acta Cryst (1976), B32, 2456. space_group (P_31_2_1) site SI x 0.53013 y 0.00000 z = 1/3 ; occ SI+4 1.00 beq 0.56 site O x 0.14600 y 0.41410 z -0.11880 occ O-2 1.00 beq 0.96 a 4.9133 b 4.9133 c 5.4053 alpha 90 beta 90 gamma 120 ' ---------------------------------------------------------------------------- ' Gibbsite - Al(OH)3 ' Reference Saalfeld H. & Wedde M. (1974) "Refinement of the Crystal Structure of Gibbsite, Al(OH)3", Zeits Krist, Bd 139, 129-135 space_group (P_1_21/N_1) site Al1 x 0.1679 y 0.5295 z -0.0023 occ AL 1.00 beq 0.56 site Al2 x 0.3344 y 0.0236 z -0.0024 occ AL 1.00 beq 0.57 site O1 x 0.1779 y 0.2183 z -0.1115 occ O 1.00 beq 0.78 site O2 x 0.6692 y 0.6558 z -0.1023 occ O 1.00 beq 0.79 site O3 x 0.4984 y 0.1315 z -0.1044 occ O 1.00 beq 0.78 site O4 x -0.0205 y 0.6293 z -0.1068 occ O 1.00 beq 0.80 site O5 x 0.2971 y 0.7178 z -0.1052 occ O 1.00 beq 0.81 site O6 x 0.8194 y 0.1491 z -0.1015 occ O 1.00 beq 0.76 site H1 x 0.1010 y 0.1520 z -0.1240 occ H 1.00 beq 1.00 site H2 x 0.5950 y 0.5730 z -0.0980 occ H 1.00 beq 1.00 site H3 x 0.5030 y 0.1370 z -0.1900 occ H 1.00 beq 1.00 site H4 x -0.0290 y 0.8010 z -0.1070 occ H 1.00 beq 1.00 site H5 x 0.2930 y 0.7240 z -0.1960 occ H 1.00 beq 1.00 site H6 x 0.8150 y 0.1600 z -0.1900 occ H 1.00 beq 1.00 a 8.6840 b 5.0780 c 9.736 alpha 90 beta 94.5 gamma 90 ' ---------------------------------------------------------------------------- ' Kaolinite - Al2 (Si2 O5) (O H)4 ' Reference Bish, D L & Von Dreele, R B (1989) Clays and Clay Minerals, 37, 289-296 space_group (C_1) site Si1 x 0.9942 y 0.3393 z 0.0909 occ Si+4 1.000 beq 0.44 site Si2 x 0.5064 y 0.1665 z 0.0913 occ Si+4 1.000 beq 0.44 site Al1 x 0.2971 y 0.4957 z 0.4721 occ Al+3 1.000 beq 0.83 site Al2 x 0.7926 y 0.3300 z 0.4699 occ Al+3 1.000 beq 0.83 site O1 x 0.0501 y 0.3539 z 0.3170 occ O-2 1.000 beq 0.71 site O2 x 0.1214 y 0.6604 z 0.3175 occ O-2 1.000 beq 0.71 site O3 x 0.0000 y 0.5000 z 0.0000 occ O-2 1.000 beq 0.71 site O4 x 0.2085 y 0.2305 z 0.0247 occ O-2 1.000 beq 0.71 site O5 x 0.2012 y 0.7657 z 0.0032 occ O-2 1.000 beq 0.71 site O6 x 0.0510 y 0.9698 z 0.3220 occ O-2 1.000 beq 0.90 site O7 x 0.9649 y 0.1665 z 0.6051 occ O-2 1.000 beq 0.90 site O8 x 0.0348 y 0.4769 z 0.6080 occ O-2 1.000 beq 0.90 site O9 x 0.0334 y 0.8570 z 0.6094 occ O-2 1.000 beq 0.90 a 5.1554 b 8.9448 c 7.4048 alpha 91.700 beta 104.862 gamma 89.822 ' ------------------------------------ ' Structures for Granodiorite sample ' ---------------------------------------------------------------------------- ' Quartz - SiO2 ' Reference Le Page Y. & Donnay G. "Refinement of the Crystal Structure of Low Quartz", Acta Cryst (1976), B32, 2456. space_group (P_31_2_1) site SI x 0.53013 y 0.00000 z = 1/3 ; occ SI+4 1.00 beq 0.56 site O x 0.14600 y 0.41410 z -0.11880 occ O-2 1.00 beq 0.96 a 4.9133 b 4.9133 c 5.4053 alpha 90 beta 90 gamma 120 ' ---------------------------------------------------------------------------- ' Microcline Feldspar K Al Si3 O8 ' Reference Ribbe P H (1979) American Mineralogist, 64 402-408 ' Note that the SiAl sites have shared occupancy for Al and Si space_group (C_-1) site K x 0.2867 y 0.9985 z 0.1406 occ K 1.00 beq 2.328 site SiAl1 x 0.0095 y 0.1844 z 0.2225 occ Si 0.75 beq 0.923 occ Al 0.25 beq 0.923 site SiAl2 x 0.0091 y 0.8168 z 0.2249 occ Si 0.75 beq 0.897 occ Al 0.25 beq 0.897 site SiAl3 x 0.7105 y 0.1184 z 0.3413 occ Si 0.75 beq 0.968 occ Al 0.25 beq 0.968 site SiAl4 x 0.7095 y 0.8826 z 0.3433 occ Si 0.75 beq 1.089 occ Al 0.25 beq 1.089 site O x 0.0005 y 0.1440 z 0.9977 occ O 1.00 beq 2.120 site O x 0.6382 y 0.0011 z 0.2809 occ O 1.00 beq 2.007 site O x 0.8251 y 0.1472 z 0.2228 occ O 1.00 beq 2.396 site O x 0.8278 y 0.8534 z 0.2274 occ O 1.00 beq 2.502 site O x 0.0367 y 0.3116 z 0.2580 occ O 1.00 beq 1.962 site O x 0.0378 y 0.6903 z 0.2602 occ O 1.00 beq 1.776 site O x 0.1815 y 0.1240 z 0.4075 occ O 1.00 beq 1.929 site O x 0.1790 y 0.8749 z 0.4085 occ O 1.00 beq 1.966 a 8.643 b 12.929 c 7.190 alpha 90.1 beta 116.2 gamma 89.6 ' ---------------------------------------------------------------------------- ' Calcian Low Albite ' Reference Phillips, M W, Colville, A A, Ribbe, P H, (1971) Zeits Krist 133, 43-65 ' Note that the NaCa site has shared occupancy for Na and Ca ' Note that the SiAl sites have shared occupancy for Al and Si space_group (C_-1) site NaCa1 x 0.2689 y 0.0040 z 0.1331 occ Na 0.75 beq 7.60 occ Ca 0.25 beq 7.60 site AlSi1 x 0.0078 y 0.1658 z 0.2124 occ Al 0.63 beq 1.61 occ Si 0.37 beq 1.61 site AlSi2 x 0.0035 y 0.8178 z 0.2328 occ Al 0.22 beq 1.19 occ Si 0.78 beq 1.19 site AlSi3 x 0.6882 y 0.1095 z 0.3169 occ Al 0.21 beq 1.20 occ Si 0.79 beq 1.20 site AlSi4 x 0.6824 y 0.8796 z 0.3574 occ Al 0.22 beq 1.26 occ Si 0.78 beq 1.26 site O1 x 0.0049 y 0.1304 z 0.9766 occ O 1.00 beq 2.77 site O2 x 0.5871 y 0.9938 z 0.2789 occ O 1.00 beq 1.73 site O3 x 0.8135 y 0.1072 z 0.1903 occ O 1.00 beq 2.75 site O4 x 0.8189 y 0.8511 z 0.2507 occ O 1.00 beq 3.71 site O5 x 0.0148 y 0.2949 z 0.2771 occ O 1.00 beq 2.32 site O6 x 0.0188 y 0.6902 z 0.2187 occ O 1.00 beq 1.84 site O7 x 0.2007 y 0.1091 z 0.3866 occ O 1.00 beq 1.76 site O8 x 0.1878 y 0.8670 z 0.4320 occ O 1.00 beq 3.24 a 8.17649 b 12.85427 c 7.13057 alpha 93.67655 beta 116.35636 gamma 89.47013 ' ---------------------------------------------------------------------------- ' Biotite 1M ' Reference Ohta et al, American Mineralogist, 67, 298-310 ' Note that the M1 and M2 sites have shared occupancy for Mg and Fe space_group (C_2/M) site M1 x 0.00000 y 0.00000 z 0.50000 occ MG 0.448 beq 0.71 occ FE 0.552 beq 0.71 site M2 x 0.00000 y 0.34538 z 0.50000 occ MG 0.448 beq 0.85 occ FE 0.552 beq 0.85 site K x 0.00000 y 0.50000 z 0.00000 occ K 1.000 beq 2.19 site T1 x 0.07300 y 0.16733 z 0.22283 occ SI 1.000 beq 0.75 site O1 x 0.01770 y 0.00000 z 0.16660 occ O 1.000 beq 1.39 site O2 x 0.32170 y 0.23150 z 0.16450 occ O 1.000 beq 1.37 site O3 x 0.12980 y 0.16970 z 0.39050 occ O 1.000 beq 0.75 site O4 x 0.13350 y 0.50000 z 0.40060 occ O 1.000 beq 0.84 a 5.35791 b 9.28997 c 10.23976 alpha 90 beta 100.354 gamma 90 ' ---------------------------------------------------------------------------- ' CLINOCHLORE (Mg4.715 Al.694 Fe.269 Fe.109 Cr.128 Ni.011) (Si3.056 Al.944) O10 ' Reference Zheng, H & Bailey, S W (1989) Clays and Clay Minerals, 37, 308-316 ' Note that the M1 site has shared occupancy for Al, Fe+3, Fe+2,Cr+2 and Ni+2 ' Note that the SiAl site has shared occupancy for Al and Si space_group (C_1_2/M_1) site Mg1 x 0.0000 y 0.0000 z 0.0000 occ Mg+2 0.715 beq 0.25 site Mg2 x 0.0000 y 0.3327 z 0.0000 occ Mg+2 1.000 beq 0.25 site Mg3 x 0.0000 y 0.1665 z 0.5000 occ Mg+2 1.000 beq 0.25 site M1 x 0.0000 y 0.5000 z 0.5000 occ Al+3 0.694 beq 0.25 occ Fe+3 0.269 beq 0.25 occ Fe+2 0.109 beq 0.25 occ Cr+2 0.128 beq 0.25 occ Ni+2 0.011 beq 0.25 site SiAl x 0.2279 y 0.1667 z 0.1918 occ Si+4 0.764 beq 0.25 occ Al+3 0.236 beq 0.25 site OH1 x 0.1889 y 0.5000 z 0.0740 occ O-2 1.00 beq 0.50 site OH2 x 0.1542 y 0.0000 z 0.4299 occ O-2 1.00 beq 0.50 site OH3 x 0.1394 y 0.3390 z 0.4297 occ O-2 1.00 beq 0.50 site O1 x 0.1910 y 0.1669 z 0.0770 occ O-2 1.00 beq 0.50 site O2 x 0.2064 y 0.0000 z 0.2331 occ O-2 1.00 beq 0.50 site O3 x 0.5074 y 0.2325 z 0.2333 occ O-2 1.00 beq 0.50 site H1 x 0.2610 y 0.5000 z 0.1280 occ H 1.00 beq 0.25 site H2 x 0.1410 y 0.0000 z 0.3680 occ H 1.00 beq 0.25 site H3 x 0.1710 y 0.2760 z 0.4010 occ H 1.00 beq 0.25 a 5.37254 b 9.27985 c 14.363 alpha 90 beta 96.8 gamma 90 ' ---------------------------------------------------------------------------- ' HORNBLENDE Na.46 Ca1.7 Mg3.44 Fe1.72 Al1.08 Si6.92 O23 (O H) ' Reference Makino, K & Tomita, K, (1989) American Mineralogist, 74, 1097-1105 ' Note shared occupancy for SiAl1, SiAl2, MgFe1, MgFe2, MgFe3, MgFe4 and CaNa sites. space_group (C_1_2/M_1) site SiAl1 x 0.2819 y 0.0848 z 0.2974 occ Si+4 0.77 beq 0.54 occ Al+3 0.23 beq 0.54 site SiAl2 x 0.2909 y 0.1717 z 0.8063 occ Si+4 0.96 beq 0.54 occ Al+3 0.04 beq 0.54 site MgFe1 x 0.0000 y 0.0873 z 0.5000 occ Mg+2 0.676 beq 0.95 occ Fe+3 0.324 beq 0.95 site MgFe2 x 0.0000 y 0.1774 z 0.0000 occ Mg+2 0.673 beq 0.74 occ Fe+3 0.327 beq 0.74 site MgFe3 x 0.0000 y 0.0000 z 0.0000 occ Mg+2 0.664 beq 0.87 occ Fe+3 0.336 beq 0.87 site CaNa x 0.0000 y 0.2768 z 0.5000 occ Ca+2 0.85 beq 0.97 occ Na+1 0.07 beq 0.97 site MgFe4 x 0.0000 y 0.2768 z 0.5000 occ Mg+2 0.04 beq 0.97 occ Fe+3 0.04 beq 0.97 site Na x 0.0000 y 0.5000 z 0.0000 occ Na+1 0.32 beq 3.44 site O1 x 0.1110 y 0.0873 z 0.2186 occ O-2 1.00 beq 0.76 site O2 x 0.1204 y 0.1727 z 0.7279 occ O-2 1.00 beq 0.77 site O3 x 0.3673 y 0.2485 z 0.7896 occ O-2 1.00 beq 1.04 site O4 x 0.3473 y 0.1374 z 0.1012 occ O-2 1.00 beq 0.90 site O5 x 0.3436 y 0.1188 z 0.5945 occ O-2 1.00 beq 0.92 site O6 x 0.3367 y 0.0000 z 0.2839 occ O-2 1.00 beq 0.87 site OH1 x 0.1114 y 0.0000 z 0.7158 occ O-2 1.00 beq 0.83 a 9.829 b 18.060 c 5.304 alpha 90 beta 104.7 gamma 90 ' ---------------------------------------------------------------------------- ' Zircon - ZrSiO4 ' Reference Hazen R.M. & Finger L.W. "Crystal Structure and Compressibility of Zircon at High Pressure" American Mineralogist (1979), V64, 196-201. space_group (I_41/A_M_D) site Zr x 0.00000 y 0.75000 z 0.12500 occ ZR+4 1.00 beq 0.28 site Si x 0.00000 y 0.25000 z 0.37500 occ SI+4 1.00 beq 0.31 site O x 0.00000 y 0.06600 z 0.19510 occ O-2 1.00 beq 0.50 a 6.6042 b 6.6042 c 5.9796 alpha 90 beta 90 gamma 90 ' ---------------------------------------------------------------------------- ' Structure for use with Y2O3 instrumental standard data set ' (only if required - can be ignored in most cases) ' ---------------------------------------------------------------------------- ' Yttrium Oxide Y2O3 ' Reference O'Connor & Valentine space_group (I_A_3) site Y1 x 0.25000 y 0.25000 z 0.25000 occ Y+3 1.0000 beq 0.24 site Y2 x 0.46730 y 0.00000 z 0.25000 occ Y+3 1.0000 beq 0.35 site O x 0.10930 y 0.34800 z 0.11960 occ O-2 1.0000 beq 0.32 a 10.6040 b 10.6040 c 10.6040 alpha 90 beta 90 gamma 90 ' ----------------------------------------------------------------------------