Nb Se3 Hodeau J, Marezio M, Roucau C, Ayroles R, Meerschaut A, Rouxel J, Monceau P Journal of Physics C: Solid State Physics 11 (1978) 4117-4134 Charge density waves in Nb Se3 at 145 K: Crystal structures x-ray and electron diffraction studies _cod_database_code 1009037 _database_code_amcsd 0016898 CELL PARAMETERS: 10.0090 3.4805 15.6290 90.000 109.470 90.000 SPACE GROUP: P2_1/m X-RAY WAVELENGTH: 1.541838 Cell Volume: 513.323 Density (g/cm3): 6.400 MAX. ABS. INTENSITY / VOLUME**2: 29.32478806 RIR: 1.492 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 9.37 94.51 9.4366 1 0 0 2 12.01 2.06 7.3676 0 0 2 2 12.54 8.48 7.0598 -1 0 2 2 12.71 15.01 6.9624 1 0 1 2 17.57 15.10 5.0482 1 0 2 2 18.06 37.56 4.9118 0 0 3 2 18.81 49.73 4.7183 2 0 0 2 21.33 24.26 4.1665 -2 0 3 2 22.80 3.06 3.9001 -1 0 4 2 23.03 2.38 3.8615 1 0 3 2 26.85 1.23 3.3200 -3 0 2 2 27.28 5.59 3.2688 -1 1 1 4 28.13 1.70 3.1723 -3 0 3 2 28.37 17.02 3.1455 3 0 0 2 30.33 6.96 2.9471 2 0 3 2 30.61 7.49 2.9207 -3 0 4 2 30.99 8.56 2.8861 3 0 1 2 31.31 63.03 2.8573 -2 1 1 4 31.86 63.43 2.8092 -2 1 2 4 31.95 100.00 2.8009 2 1 0 4 33.55 90.73 2.6711 -2 1 3 4 33.73 48.16 2.6569 2 1 1 4 34.06 16.31 2.6325 -3 0 5 2 34.53 11.65 2.5972 3 0 2 2 34.54 3.77 2.5968 -1 1 4 4 34.70 6.83 2.5853 1 1 3 4 34.78 6.82 2.5791 1 0 5 2 35.12 11.84 2.5550 -2 0 6 2 35.48 1.88 2.5299 0 1 4 4 35.57 4.81 2.5241 2 0 4 2 35.89 1.83 2.5020 -4 0 2 2 36.25 5.02 2.4784 -2 1 4 4 36.34 5.86 2.4724 -4 0 3 2 36.51 2.85 2.4611 -4 0 1 2 36.59 82.15 2.4559 0 0 6 2 37.44 3.60 2.4023 -3 1 2 4 37.50 3.82 2.3984 -3 1 1 4 37.81 4.14 2.3792 -4 0 4 2 38.25 44.48 2.3533 -3 0 6 2 38.39 32.62 2.3446 -3 1 3 4 38.58 28.61 2.3337 3 1 0 4 38.72 23.89 2.3253 -1 1 5 4 38.80 36.10 2.3208 3 0 3 2 38.91 25.69 2.3147 1 1 4 4 39.77 2.02 2.2665 -2 1 5 4 40.09 65.76 2.2491 2 1 3 4 40.22 17.78 2.2421 -4 0 5 2 40.69 13.02 2.2176 -1 0 7 2 40.70 11.47 2.2170 4 0 1 2 40.70 2.41 2.2169 -2 0 7 2 41.17 4.34 2.1927 2 0 5 2 43.48 10.95 2.0815 -1 1 6 4 43.68 26.44 2.0722 1 1 5 4 43.96 56.59 2.0596 -2 1 6 4 44.60 35.99 2.0316 -4 1 2 4 45.12 11.81 2.0095 -4 1 1 4 45.19 41.64 2.0066 0 1 6 4 45.37 23.86 1.9989 -5 0 3 2 46.22 6.69 1.9642 -4 1 4 4 46.42 2.18 1.9560 -5 0 1 2 46.50 8.38 1.9528 4 1 0 4 46.57 3.73 1.9501 -2 0 8 2 46.59 19.55 1.9495 -3 1 6 4 47.06 18.21 1.9309 3 1 3 4 47.07 6.05 1.9308 2 0 6 2 47.27 2.21 1.9229 1 0 7 2 47.33 2.62 1.9205 -4 0 7 2 47.79 4.94 1.9034 -5 0 5 2 48.03 3.26 1.8944 4 0 3 2 48.22 1.96 1.8872 -3 0 8 2 48.29 1.62 1.8848 -4 1 5 4 48.69 7.31 1.8702 -1 1 7 4 48.70 4.17 1.8699 4 1 1 4 48.70 2.52 1.8698 -2 1 7 4 48.91 2.26 1.8623 1 1 6 4 49.11 11.22 1.8552 2 1 5 4 50.19 1.51 1.8175 -5 0 6 2 50.78 2.57 1.7980 5 0 1 2 51.10 2.53 1.7875 -4 1 6 4 51.80 5.40 1.7650 -4 0 8 2 52.58 16.81 1.7406 4 0 4 2 52.59 63.68 1.7402 0 2 0 2 52.72 1.54 1.7364 -2 0 9 2 52.82 2.24 1.7334 -5 1 3 4 52.90 1.01 1.7309 -5 1 2 4 53.23 1.22 1.7208 2 0 7 2 53.55 2.01 1.7114 1 2 0 4 53.89 9.63 1.7012 -2 1 8 4 54.03 1.66 1.6973 5 0 2 2 54.53 4.83 1.6827 3 0 6 2 54.99 1.33 1.6700 -5 1 5 4 55.06 6.08 1.6680 -6 0 3 2 55.20 1.37 1.6639 4 1 3 4 55.34 2.92 1.6600 -6 0 4 2 55.38 16.09 1.6591 5 1 0 4 55.53 4.33 1.6549 -6 0 2 2 55.88 1.14 1.6452 1 2 2 4 56.07 2.91 1.6403 0 2 3 4 56.18 1.27 1.6373 0 0 9 2 56.35 4.27 1.6327 2 2 0 4 56.39 9.98 1.6317 -6 0 5 2 56.76 1.67 1.6220 -6 0 1 2 57.18 17.20 1.6111 -5 1 6 4 57.38 2.58 1.6058 -2 2 3 4 57.89 1.25 1.5929 5 0 3 2 58.70 2.24 1.5728 6 0 0 2 59.37 2.31 1.5568 4 1 4 4 59.49 3.55 1.5538 -2 1 9 4 59.78 2.09 1.5471 -3 0 10 2 59.97 6.55 1.5426 2 1 7 4 60.24 1.48 1.5363 -1 1 9 4 60.25 2.07 1.5360 -1 0 10 2 60.49 2.57 1.5305 1 1 8 4 60.53 1.32 1.5296 3 0 7 2 60.62 3.10 1.5275 -6 0 7 2 60.71 1.67 1.5256 5 1 2 4 60.83 3.79 1.5227 3 2 0 4 61.33 8.83 1.5116 6 0 1 2 61.36 1.64 1.5109 -5 0 9 2 61.92 1.55 1.4985 2 2 3 4 62.08 1.80 1.4950 -3 2 4 4 62.11 4.80 1.4945 -6 1 2 4 62.30 2.12 1.4903 3 2 1 4 62.71 7.22 1.4815 0 1 9 4 63.25 1.55 1.4701 -4 1 9 4 63.73 5.06 1.4604 -6 0 8 2 64.06 4.77 1.4536 4 1 5 4 64.15 4.69 1.4517 -3 2 5 4 64.31 1.15 1.4484 5 1 3 4 64.45 3.36 1.4457 3 2 2 4 64.58 1.73 1.4430 6 0 2 2 64.61 1.87 1.4426 1 2 5 4 64.82 3.37 1.4383 -2 2 6 4 65.08 2.61 1.4332 6 1 0 4 65.11 1.33 1.4327 2 2 4 4 65.48 1.19 1.4255 -2 1 10 4 65.60 1.81 1.4231 -4 2 3 4 65.77 26.17 1.4199 0 2 6 4 65.82 1.12 1.4189 -2 0 11 2 66.08 4.30 1.4140 -3 0 11 2 66.38 2.12 1.4082 2 0 9 2 66.58 1.34 1.4046 -4 2 4 4 66.81 4.88 1.4003 1 1 9 4 66.87 15.16 1.3992 -3 2 6 4 66.87 1.82 1.3991 3 0 8 2 67.24 2.45 1.3924 -1 0 11 2 67.24 12.40 1.3923 3 2 3 4 67.53 2.98 1.3871 1 0 10 2 67.56 1.97 1.3865 6 1 1 4 67.59 13.14 1.3859 -5 1 9 4 68.22 6.37 1.3747 -4 2 5 4 68.36 4.09 1.3723 -4 1 10 4 68.54 4.69 1.3690 -1 2 7 4 68.55 4.16 1.3689 4 2 1 4 68.88 1.60 1.3631 2 2 5 4 70.67 2.94 1.3330 6 1 2 4 71.92 3.77 1.3129 -7 1 5 4 71.94 10.38 1.3125 -5 2 3 4 72.20 3.42 1.3084 -7 1 2 4 72.39 1.36 1.3054 2 1 9 4 72.74 7.63 1.3000 -3 0 12 2 72.84 3.84 1.2985 -2 0 12 2 72.85 1.69 1.2984 -2 2 8 4 73.21 3.11 1.2928 -1 1 11 4 73.22 2.83 1.2927 2 2 6 4 73.40 1.85 1.2899 -6 1 9 4 73.43 1.18 1.2896 -4 2 7 4 73.49 4.23 1.2886 1 1 10 4 73.59 5.43 1.2872 3 0 9 2 73.77 2.37 1.2843 -5 2 5 4 73.96 1.58 1.2816 4 2 3 4 74.36 2.05 1.2756 6 1 3 4 74.84 3.77 1.2687 -7 0 9 2 75.30 1.23 1.2620 4 0 8 2 75.86 1.57 1.2541 7 0 2 2 76.12 1.38 1.2505 5 2 1 4 76.94 2.86 1.2392 -4 2 8 4 77.57 9.30 1.2307 4 2 4 4 78.45 9.49 1.2190 5 1 6 4 78.64 2.69 1.2167 6 1 4 4 79.18 2.99 1.2097 3 2 6 4 79.22 1.91 1.2092 2 1 10 4 79.61 3.62 1.2042 -6 2 3 4 79.85 1.78 1.2012 -6 2 4 4 80.01 2.66 1.1992 -6 2 2 4 80.29 1.30 1.1957 -1 1 12 4 80.59 6.13 1.1920 1 1 11 4 80.73 6.34 1.1903 -6 2 5 4 81.04 1.10 1.1865 -6 2 1 4 81.62 3.12 1.1796 8 0 0 2 82.03 3.29 1.1747 -8 1 5 4 82.24 2.35 1.1723 -8 1 3 4 82.70 1.46 1.1668 6 2 0 4 82.87 11.08 1.1649 -8 1 6 4 82.97 1.64 1.1638 -7 0 11 2 83.00 15.70 1.1634 -5 1 12 4 83.48 2.08 1.1580 0 1 12 4 83.48 1.34 1.1580 6 1 5 4 83.53 1.87 1.1573 -8 0 9 2 83.63 1.44 1.1562 -3 2 10 4 84.05 1.43 1.1516 -1 2 10 4 84.35 1.26 1.1483 -8 1 7 4 84.37 2.18 1.1480 -6 2 7 4 84.97 1.09 1.1415 -8 1 1 4 84.99 6.35 1.1412 6 2 1 4 85.02 1.20 1.1409 -5 2 9 4 86.02 2.75 1.1302 -2 3 1 4 86.31 2.86 1.1271 -2 3 2 4 86.36 4.64 1.1266 2 3 0 4 86.37 1.14 1.1265 3 1 10 4 87.12 3.87 1.1187 -6 2 8 4 87.22 4.80 1.1176 -2 3 3 4 87.27 7.52 1.1172 8 1 0 4 87.33 2.45 1.1166 2 3 1 4 87.72 1.47 1.1126 4 1 9 4 87.85 6.25 1.1112 -1 1 13 4 87.90 1.38 1.1108 6 2 2 4 88.61 2.16 1.1037 -7 1 11 4 88.90 4.40 1.1008 6 1 6 4 89.17 3.67 1.0982 -8 1 9 4 89.25 3.56 1.0974 -3 2 11 4 89.37 1.78 1.0963 4 0 10 2 89.53 1.73 1.0947 2 2 9 4 89.98 1.52 1.0904 3 2 8 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.