#Exercise 3.1 #(Fe2O3:Gich) # Space Group ITA number 33 # Lattice parameters 5.0885 8.7802 9.4709 90 90 90 # Number of independent atoms in the asymmetric unit 10 # [atom type] [number] [WP] [x] [y] [z] O 1 - 0.978 0.3282 0.4314 O 2 - 0.515 0.4907 0.4187 O 3 - 0.650 0.9979 0.1883 O 4 - 0.160 0.1637 0.1956 O 5 - 0.841 0.1680 0.6669 O 6 - 0.527 0.1637 0.9362 Fe 7 - 0.1928 0.1506 0.5807 Fe 8 - 0.6826 0.0291 0.7897 Fe 9 - 0.1858 0.1519 0 Fe 10 - 0.8104 0.1580 0.3071 #(Fe2O3:Kelm) # Space Group ITA number 33 # Lattice parameters 5.0715 8.7359 9.4178 90 90 90 # Number of independent atoms in the asymmetric unit 10 # [atom type] [number] [WP] [x] [y] [z] O 1 - 0.337 0.853 0.887 O 2 - 0.019 0.474 0.610 O 3 - 0.453 0.677 0.651 O 4 - 0.527 0.669 0.100 O 5 - 0.868 0.334 0.863 O 6 - 0.336 0.513 0.891 Fe 7 - 0.204 0.3509 0.7726 Fe 8 - 0.807 0.6605 0.693 Fe 9 - 0.6768 0.8427 0.0000000 Fe 10 - 0.6852 0.4634 0.983 #============================== #Exercise 3.2 (Koch and Fischer): #(i)KAsF6 148 7.3480 7.3480 7.2740 90.00 90.00 120.00 3 K 1 3b 0.333333 0.666666 0.166666 As 1 3a 0 0 0 F 1 18f 0.1292 0.2165 0.1381 #(ii)BaIrF6 148 7.3965 7.3965 7.2826 90.00 90.00 120.00 3 Ba 1 3b 0.333333 0.666666 0.166666 Ir 1 3a 0 0 0 F 1 18f 0.0729 0.2325 0.1640 #(iii)BaSnF6 148 7.4279 7.4279 7.4180 90.00 90.00 120.00 3 Ba 1 3a 0 0 0 Sn 1 3b 0 0 0.5 F 1 18f 0.2586 0.8262 0.0047 #=============================== #Exercise 4.1 (cristobalite): # Space Group ITA number (high-symmetry phase) #Origin Choice 2 227 7.147 7.147 7.147 90 90 90 1 Si 1 8a 0.125 0.125 0.125 # Space Group ITA number (high-symmetry phase) #Origin Choice 1 227 7.147 7.147 7.147 90 90 90 1 Si 1 8a 0.0 0.0 0.0 # Space Group ITA number (low-symmetry phase) 92 4.9586 4.9586 6.9074 90 90 90 1 Si 1 4a 0.3028 0.3028 0 #==================================== #Exercise 4.2(a): Pb3(PO4)2 #lead phosphate: high-symmetry phase (ICSD: CC8095) 166 5.56 5.56 20.39 90 90 120 5 Pb 1 3a 0 0 0 Pb 2 6c 0 0 0.2126 P 1 6c 0 0 0.4021 O 1 6c 0 0 0.329 O 2 18h 0.181 -0.181 0.096 #Lead Phosphate: low-symmetry phase: Guimaraes T=25C 15 13.80 5.691 9.42 90 102.3 90 7 O 1 8f 0.643 0.030 0.392 O 2 8f 0.634 0.464 0.374 O 3 8f 0.642 0.280 0.612 O 4 8f 0.491 0.222 0.420 P 1 8f 0.599 0.241 0.447 Pb 1 4e 0 0.291 0.25 Pb 2 8f 0.317 0.309 0.352 #=============================== #Exercise 4.2(b)(lead vanadate) #High symmetry structure Pb3(VO4)2 166 5.6748 5.6748 20.3784 90 90 120 5 Pb 1 3a 0.000000 0.000000 0.000000 Pb 2 6c 0.000000 0.000000 0.207100 PV 3 6c 0.000000 0.000000 0.388400 O 4 6c 0.000000 0.000000 0.324000 O 5 18i 0.842400 0.157600 0.430100 #low-symmetry exper(Kiat et al, 1993). 14 7.5075 6.0493 9.4814 90. 115.162 90. 7 Pb 1 2a 0 0 0 Pb 2 4e 0.3835 0.5815 0.2879 PV 1 4e 0.2071 0.0143 0.3999 O 1 4e 0.2872 0.2559 0.0159 O 2 4e 0.2598 0.7979 0.0216 O 3 4e 0.3194 0.9784 0.2823 O 4 4e 0.0335 0.5431 0.2091 #=============================== #Exercise 4.3 beta-brass hettotype #CuZn (CsCl type): P432 221 #V=25.67 2.959 2.959 2.959 90. 90. 90. 2 Cu 1 1a 0 0 0 Zn 1 1b 0.5 0.5 0.5 #CoU type:I213 199 #V=256.74 6.3557 6.3557 6.3557 90. 90. 90. 2 Co 1 8a 0.294 0.294 0.294 U 1 8a 0.0347 0.0347 0.0347 #=========================================== #Exercise 4.4 Quartz (Mueller, 2008) # Space Group ITA number (HT-quartz) 180 # Lattice parameters 5.0 5.0 5.46 90 90 120 # Number of independent atoms in the asymmetric unit 2 # [atom type] [number] [WP] [x] [y] [z] Si 1 3d 0.5 0 0.5 O 1 6i 0.416 0.208 0.666666 # Space Group ITA number (LT-quartz) 154 # Lattice parameters 4.91 4.91 5.41 90 90 120 # Number of independent atoms in the asymmetric unit 2 # [atom type] [number] [WP] [x] [y] [z] Si 1 3b 0.470000 0.000000 0.166666 O 1 6c 0.414000 0.268000 0.286000 # Space Group ITA number (a-AlPO4) 152 # Lattice parameters 4.94 4.94 10.95 90 90 120 # Number of independent atoms in the asymmetric unit 4 # [atom type] [number] [WP] [x] [y] [z] Al 1 3a 0.466000 0.000000 0.333333 P 2 3b 0.467000 0.000000 0.833333 O 1 6c 0.417000 0.292000 0.398000 O 2 6c 0.417000 0.257000 0.883000 O 1 2b 0.0 0.0 0.5 #================================= #Exercise 4.5 fluorite (Hahn and Wondratschek) # Space Group ITA number (fluorite CaF2) 225 # Lattice parameters 5.0 5.0 5.0 90 90 90 # Number of independent atoms in the asymmetric unit 2 # [atom type] [number] [WP] [x] [y] [z] Ca 1 4a 0.000000 0.000000 0.000000 F 2 8c 0.250000 0.250000 0.250000 # Space Group ITA number (LaFO:origin choice 2) 129 # Lattice parameters 4.091 4.091 5.836 90 90 90 # Number of independent atoms in the asymmetric unit 3 # [atom type] [number] [WP] [x] [y] [z] La 1 2c 0.250000 0.250000 0.222000 F 1 2a -0.250000 0.250000 0.000000 O 2 2b -0.250000 0.250000 0.500000