Cr Cu P2 S6 Maisonneuve V, Cajipe V, Payen C Chemistry of Materials 5 (1993) 758-760 Low-temperature neutron powder diffraction study of CuCrP2S6: observation of an ordered, antipolar copper sublattice _cod_database_code 1000355 _database_code_amcsd 0012200 CELL PARAMETERS: 5.9350 10.2820 13.3680 90.000 106.780 90.000 SPACE GROUP: Pb X-RAY WAVELENGTH: 1.541838 Cell Volume: 781.029 Density (g/cm3): 3.145 MAX. ABS. INTENSITY / VOLUME**2: 13.97951464 RIR: 1.447 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 13.84 100.00 6.3994 0 0 2 1 15.59 4.31 5.6823 1 0 0 1 16.31 41.32 5.4330 0 1 2 2 17.63 11.16 5.0308 -1 0 2 1 17.83 1.39 4.9733 1 1 0 2 19.65 2.39 4.5189 -1 1 2 2 20.73 1.86 4.2846 1 1 1 2 22.18 3.73 4.0079 0 2 2 2 23.33 2.46 3.8123 1 2 0 2 23.75 7.79 3.7459 1 0 2 1 23.80 3.95 3.7384 -1 1 3 2 24.76 9.68 3.5957 -1 2 2 2 25.31 4.38 3.5196 1 1 2 2 27.16 6.01 3.2831 0 2 3 2 27.77 6.00 3.2127 -1 0 4 1 27.88 87.48 3.1997 0 0 4 1 29.12 4.93 3.0665 -1 1 4 2 29.23 2.58 3.0552 0 1 4 2 29.50 13.82 3.0275 1 2 2 2 29.57 13.47 3.0213 0 3 2 2 30.46 68.73 2.9348 1 3 0 2 30.52 38.15 2.9292 -2 0 2 1 30.87 7.70 2.8965 1 1 3 2 31.49 1.87 2.8411 2 0 0 1 31.59 5.21 2.8325 -1 3 2 2 31.76 2.67 2.8171 -2 1 2 2 32.70 5.70 2.7385 2 1 0 2 32.87 4.64 2.7244 -1 2 4 2 32.97 6.47 2.7165 0 2 4 2 34.90 1.54 2.5705 0 4 0 2 35.14 9.39 2.5536 -1 1 5 2 35.26 2.50 2.5451 -2 2 2 2 35.50 89.59 2.5286 1 3 2 2 35.69 39.43 2.5154 -2 0 4 1 36.78 6.67 2.4434 -2 1 4 2 37.05 4.96 2.4263 1 1 4 2 38.44 2.20 2.3420 1 4 0 2 38.49 1.29 2.3389 0 3 4 2 38.59 1.47 2.3331 2 2 1 2 39.22 5.28 2.2971 2 1 2 2 39.32 8.89 2.2914 0 2 5 2 39.36 2.56 2.2890 -1 4 2 2 39.90 4.05 2.2595 -2 2 4 2 40.51 1.59 2.2268 -2 3 2 2 40.99 3.47 2.2017 0 4 3 2 41.27 3.89 2.1873 2 3 0 2 41.64 3.46 2.1690 -1 1 6 2 42.18 7.06 2.1423 2 2 2 2 42.37 1.93 2.1331 0 0 6 1 42.66 4.17 2.1195 1 4 2 2 43.32 1.53 2.0887 0 1 6 2 43.67 6.50 2.0728 1 1 5 2 43.88 4.53 2.0631 -2 2 5 2 44.69 6.93 2.0279 -2 3 4 2 44.92 1.75 2.0181 1 3 4 2 45.18 3.46 2.0071 -1 4 4 2 45.19 1.47 2.0065 -2 0 6 1 45.25 7.07 2.0039 0 4 4 2 46.07 2.01 1.9703 0 2 6 2 46.38 4.36 1.9578 0 5 2 2 46.70 5.47 1.9452 2 2 3 2 46.78 1.78 1.9419 2 3 2 2 48.25 1.77 1.8860 -3 0 4 1 48.51 5.00 1.8765 -1 1 7 2 48.61 3.48 1.8729 2 0 4 1 48.72 6.51 1.8692 -2 2 6 2 48.90 7.04 1.8626 -1 3 6 2 49.11 2.31 1.8550 -3 1 4 2 49.70 1.69 1.8343 2 4 1 2 49.81 1.32 1.8307 1 0 6 1 50.30 5.59 1.8138 0 4 5 2 50.39 1.52 1.8110 0 3 6 2 50.64 2.97 1.8026 1 5 2 2 51.41 2.47 1.7773 3 2 0 2 51.62 1.79 1.7706 -3 2 4 2 51.86 2.44 1.7630 -3 1 5 2 51.96 3.44 1.7598 2 2 4 2 52.69 2.62 1.7371 2 4 2 2 53.10 1.94 1.7246 1 2 6 2 53.17 3.47 1.7227 0 2 7 2 53.47 25.60 1.7137 0 6 0 2 53.48 48.69 1.7133 -3 3 2 2 53.95 1.86 1.6995 1 5 3 2 54.14 2.25 1.6941 -2 4 5 2 54.24 3.71 1.6910 -2 2 7 2 55.12 1.73 1.6661 3 1 2 2 55.13 1.10 1.6658 2 5 0 2 55.42 5.65 1.6578 3 3 0 2 55.51 3.91 1.6553 0 6 2 2 55.52 1.88 1.6551 -3 1 6 2 55.62 2.17 1.6523 -3 3 4 2 56.57 2.93 1.6269 2 4 3 2 56.78 2.58 1.6214 -1 5 5 2 57.03 13.53 1.6148 1 3 6 2 57.36 6.05 1.6063 -2 0 8 1 57.62 9.71 1.5998 0 0 8 1 57.86 2.36 1.5937 2 2 5 2 57.92 1.43 1.5921 -2 5 4 2 57.97 2.06 1.5908 1 1 7 2 58.04 1.49 1.5891 -1 2 8 2 58.11 1.34 1.5873 1 5 4 2 58.12 1.99 1.5871 -2 1 8 2 58.34 2.68 1.5817 -2 4 6 2 59.30 1.07 1.5583 1 6 2 2 59.52 3.59 1.5531 3 1 3 2 60.00 2.04 1.5419 -3 1 7 2 61.19 10.14 1.5146 3 3 2 2 61.37 10.94 1.5107 0 6 4 2 61.48 2.74 1.5083 -1 5 6 2 61.57 10.84 1.5063 -3 3 6 2 62.32 1.66 1.4899 0 4 7 2 62.78 2.86 1.4802 -4 0 2 1 62.82 7.38 1.4791 -2 6 2 2 63.03 1.41 1.4748 1 5 5 2 63.29 3.28 1.4693 -2 4 7 2 64.01 1.23 1.4545 -2 3 8 2 64.65 1.66 1.4417 3 1 4 2 65.73 4.56 1.4206 4 0 0 1 65.96 7.98 1.4162 -2 6 4 2 66.44 1.09 1.4072 4 1 0 2 66.60 1.05 1.4041 2 4 5 2 66.77 1.32 1.4010 -1 4 8 2 66.88 1.80 1.3989 -1 5 7 2 67.85 1.48 1.3814 2 3 6 2 70.24 1.19 1.3401 3 3 4 2 70.46 1.74 1.3364 3 1 5 2 71.21 1.04 1.3242 1 3 8 2 74.07 1.85 1.2799 0 0 10 1 75.14 1.02 1.2643 2 6 4 2 79.42 1.10 1.2067 1 7 5 2 81.73 1.80 1.1783 4 0 4 1 82.16 4.59 1.1732 3 3 6 2 82.27 3.19 1.1720 -2 6 8 2 82.48 4.93 1.1694 0 6 8 2 82.82 4.70 1.1655 -3 3 10 2 86.98 1.96 1.1202 -4 6 2 2 86.99 2.30 1.1200 1 9 0 2 87.07 1.23 1.1192 -5 -3 4 2 87.59 8.35 1.1139 1 3 10 2 89.64 3.02 1.0937 4 6 0 2 89.74 2.99 1.0928 1 9 2 2 89.98 1.00 1.0904 -5 -3 6 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.