#Exercise 2.7.1 (ZrSiO4: origin 1) # Space Group ITA number 141 # Lattice parameters 6.60 6.60 5.88 90 90 90 # Number of independent atoms in the asymmetric unit 3 # [atom type] [number] [WP] [x] [y] [z] Zr 1 4a 0 0 0 Si 1 4b 0 0 0.5 O 1 16h 0 0.2 0.34 #Exercise 2.7.1(ZrSiO4: origin 2) # Space Group ITA number 141 # Lattice parameters 6.6164 6.6164 6.0150 90 90 90 # Number of independent atoms in the asymmetric unit 3 # [atom type] [number] [WP] [x] [y] [z] Zr 1 4a 0 0.75 0.125 Si 1 4b 0 0.75 0.625 O 1 16h 0 0.067 0.198 #=================================== #Exercise 2.7.2a(CsCl) # Space Group ITA number 221 # Lattice parameters 4.12599 4.12599 4.12599 90.0 90.0 90.0 # Number of independent atoms in the asymmetric unit 2 # [atom type] [number] [WP] [x] [y] [z] Cl 1 1a 0.000000 0.000000 0.000000 Cs 1 1b 0.500000 0.500000 0.500000 #=================================== #Exercise 2.7.2b (P(C_6C_5)_4[MoNCl_4]) 86 4.567 4.567 12.382 90 90 90 3 P 1 2b 0.25 0.75 0 Mo 1 2c 0.25 0.25 0.121 N 1 2c 0.25 0.25 -0.093 C 1 8g 0.362 0.760 0.141 C 2 8g 0.437 0.836 0.117 Cl 1 8g 0.4 0.347 0.191 #============================== #Exercise 2.7.3 (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 2.7.4 #(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 2.7.5 (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 2.7.6(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 2.7.6(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 2.7.7: CuAu alloy # Space Group ITA number (disordered phase) 225 # Lattice parameters 3.83 3.83 3.83 90.00 90.00 90.00 # Number of independent atoms in the asymmetric unit 2 # [atom type] [number] [WP] [x] [y] [z] Cu 1 4a 0 0 0 0.5 Au 1 4a 0 0 0 0.5 # Space Group ITA number (ordered phase) 123 # Lattice parameters 2.86 2.86 3.662 90.00 90.00 90.00 # Number of independent atoms in the asymmetric unit 2 # [atom type] [number] [WP] [x] [y] [z] Cu 1 1d 0.5 0.5 0.5 Au 1 1a 0 0 0 #=============================== #Exercise 2.7.8 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 2.7.9 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 0.470 0 0.166666 O 1 6c 0.414 0.268 0.286 # 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 0.466 0 0.333333 P 1 3b 0.467 0 0.833333 O 1 6c 0.417 0.292 0.398 O 2 6c 0.417 0.257 0.883 #=========================================== #Exercise 2.7.10 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 0.0 0.0 0 F 2 8c 0.25 0.25 0.25 # Space Group ITA number (LaFO:origin choice 1) 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 0.5 0.0 0.222 F 1 2a 0.0 0.0 0.0 O 1 2b 0.0 0.0 0.5 #================================= ################################## #### PSEUDO ################################ #Exercise 2.7.11:Pb2MgWO6:Pseudo1 # Space Group ITA number 62 # Lattice parameters 11.4059 7.9440 5.6866 90.00 90.00 90.00 # Number of independent atoms in the asymmetric unit 8 # [atom type] [number] [WP] [x] [y] [z] Pb 1 8d 0.1422 0.0032 0.7804 Mg 1 4c 0.3772 0.25 0.7519 W 1 4c 0.1161 0.25 0.2577 O 1 8d 0.1314 0.4907 0.2365 O 2 4c 0.0027 0.25 0.0133 O 3 4c 0.0103 0.25 0.4991 O 4 4c 0.237 0.25 -0.0153 O 5 4c 0.2491 0.25 0.4745 #================================= #Exercise 2.7.12:VirtualStructure:Pseudo2 # Space Group ITA number C2221 20 5.4435 9.4122 9.0630 90 90 90 7 A 1 4a 0.0790 0 0 A 2 4b 0 0.385 0.25 B 1 8c -0.0323 0.3562 0.6231 C 1 4a 0.5412 0 0 C 2 8c 0.7812 0.222 0.0385 C 3 4b 0 -0.1998 0.25 C 4 8c 0.2596 0.0999 0.2312 #================================= #(Exercise 2.7.13: Ga_under pressure:Pseudo3) 20 5.976 8.576 35.758 90 90 90 14 Ga 1 4b 0.5000 0.1802 0.2500 Ga 2 8c 0.6956 0.4684 0.2716 Ga 3 8c 0.5804 0.7858 0.2861 Ga 4 8c 0.2772 0.5622 0.3081 Ga 5 8c -0.0341 0.7809 0.3292 Ga 6 8c 0.8482 0.4567 0.3430 Ga 7 8c 0.5632 0.6919 0.3666 Ga 8 8c 0.2324 0.4838 0.3851 Ga 9 8c 0.6129 0.2914 0.4003 Ga 10 8c 0.8276 0.5660 0.4250 Ga 11 8c -0.0030 0.2613 0.4435 Ga 12 4a 0.2460 0.0 0.5000 Ga 13 8c 0.1052 0.3090 0.5170 Ga 14 8c 0.3574 0.5518 0.5409 #================================= #Exercise 2.7.14:GeF2:Pseudo4 # Space Group ITA number 19 4.682 5.158 8.312 90 90 90 3 Ge 1 4a 0.2340 0.0083 0.1311 F 1 4a 0.029 0.083 -0.018 F 2 4a 0.067 0.246 0.279 #================================= ##Exercise 2.7.15: ferroelectric_NaSb3F10:Pseudo5 # Space Group ITA number 173 # Lattice parameters 8.285 8.285 7.600 90. 90. 120. # Number of independent atoms in the asymmetric unit 6 # [atom type] [number] [WP] [x] [y] [z] Sb 1 6c 0.883700 0.224300 0.250000 Na 1 2b 0.333300 0.666700 0.167000 F 1 6c 0.204000 0.393000 0.994000 F 2 6c 0.111000 0.229000 0.340000 F 3 6c 0.035000 0.491000 0.281000 F 4 2b 0.666700 0.333300 0.245000 #================================= ##Exercise 2.7.16: ferroelectric_Nd4GeO8:Pseudo6 # Space Group ITA number 26 # Lattice parameters 7.475 5.727 17.927 90 90 90 # Number of independent atoms in the asymmetric unit 20 # [atom type] [number] [WP] [x] [y] [z] Nd 1 2a 0.000000 0.265100 0.000000 Nd 2 2b 0.500000 0.231400 0.973700 Nd 3 2a 0.000000 0.292500 0.205700 Nd 4 2b 0.500000 0.787400 0.270500 Nd 5 4c 0.241600 0.768900 0.090200 Nd 6 4c 0.261000 0.274100 0.383800 Ge 1 2b 0.500000 0.258100 0.180900 Ge 2 2a 0.000000 0.755800 0.298600 O 1 2a 0.000000 0.531400 0.104500 O 2 2b 0.500000 0.063000 0.100800 O 3 2a 0.000000 0.040900 0.114200 O 4 2b 0.500000 0.545400 0.143500 O 5 4c 0.186400 0.668100 0.248000 O 6 4c 0.312100 0.192400 0.236700 O 7 2a 0.000000 0.055500 0.319800 O 8 2a 0.000000 0.539900 0.366300 O 9 2b 0.500000 0.004300 0.370900 O 10 2b 0.500000 0.512400 0.362800 O 11 4c 0.215300 0.009700 0.486700 O 12 4c 0.258000 0.492400 0.497300 #================================= ##Exercise 2.7.17: overlooked symmetry_Ca2Ge7O16:Pseudo7 # Space Group ITA number 32 # Lattice parameters 11.340 11.340 4.6400 90 90 90 # Number of independent atoms in the asymmetric unit 13 # [atom type] [number] [WP] [x] [y] [z] Ge 1 2a 0 0 0 Ge 2 4c 0.1335 0.1336 0.4996 Ge 3 4c 0.0666 0.3122 -.0107 Ge 4 4c 0.3123 0.0667 0.0095 Ca 1 4c 0.3350 0.3348 0.4970 O 1 4c 0.0012 0.1167 0.7467 O 2 4c 0.0288 0.2197 0.2695 O 3 4c 0.1686 0.2658 0.7246 O 4 4c 0.2657 0.1697 0.2645 O 5 4c 0.1171 0.0006 0.2411 O 6 4c 0.2198 0.0282 0.7180 O 7 4c 0.1398 0.4316 0.1548 O 8 4c 0.4327 0.1403 0.8306 ##################################