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 1009061 _database_code_amcsd 0016922 CELL PARAMETERS: 9.9840 3.4831 15.5910 90.000 109.470 90.000 SPACE GROUP: P2_1/m X-RAY WAVELENGTH: 1.541838 Cell Volume: 511.177 Density (g/cm3): 6.427 MAX. ABS. INTENSITY / VOLUME**2: 29.04027750 RIR: 1.471 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 9.40 97.86 9.4131 1 0 0 2 12.04 2.55 7.3497 0 0 2 2 12.57 10.95 7.0425 -1 0 2 2 12.75 13.92 6.9452 1 0 1 2 17.61 14.89 5.0358 1 0 2 2 18.10 35.76 4.8998 0 0 3 2 18.69 1.23 4.7466 -2 0 2 2 18.85 52.35 4.7065 2 0 0 2 21.38 24.80 4.1562 -2 0 3 2 22.86 3.36 3.8906 -1 0 4 2 23.09 2.20 3.8521 1 0 3 2 25.29 1.28 3.5213 -2 0 4 2 26.92 1.20 3.3117 -3 0 2 2 27.27 6.06 3.2699 -1 1 1 4 28.20 2.37 3.1644 -3 0 3 2 28.45 17.45 3.1377 3 0 0 2 28.63 1.16 3.1174 -1 0 5 2 30.40 7.06 2.9399 2 0 3 2 30.69 6.86 2.9135 -3 0 4 2 31.06 8.65 2.8789 3 0 1 2 31.32 60.64 2.8564 -2 1 1 4 31.87 66.72 2.8082 -2 1 2 4 31.97 100.00 2.7998 2 1 0 4 33.57 92.10 2.6696 -2 1 3 4 33.76 51.05 2.6553 2 1 1 4 34.14 17.21 2.6261 -3 0 5 2 34.56 3.66 2.5951 -1 1 4 4 34.62 11.36 2.5907 3 0 2 2 34.72 7.35 2.5836 1 1 3 4 34.87 6.17 2.5728 1 0 5 2 35.21 11.66 2.5487 -2 0 6 2 35.51 2.65 2.5280 0 1 4 4 35.66 5.18 2.5179 2 0 4 2 35.98 1.64 2.4958 -4 0 2 2 36.28 4.98 2.4763 -2 1 4 4 36.43 5.81 2.4662 -4 0 3 2 36.60 1.79 2.4549 -4 0 1 2 36.68 82.90 2.4499 0 0 6 2 37.47 3.99 2.4000 -3 1 2 4 37.54 3.28 2.3961 -3 1 1 4 37.91 4.06 2.3733 -4 0 4 2 38.34 43.62 2.3475 -3 0 6 2 38.43 34.28 2.3422 -3 1 3 4 38.62 28.96 2.3313 3 1 0 4 38.77 24.59 2.3229 -1 1 5 4 38.90 39.36 2.3151 3 0 3 2 38.95 26.13 2.3123 1 1 4 4 39.82 2.27 2.2640 -2 1 5 4 40.14 63.00 2.2466 2 1 3 4 40.33 18.29 2.2365 -4 0 5 2 40.79 13.49 2.2122 -1 0 7 2 40.80 2.15 2.2115 -2 0 7 2 40.80 11.02 2.2115 4 0 1 2 41.28 3.36 2.1873 2 0 5 2 43.54 10.98 2.0788 -1 1 6 4 43.74 26.97 2.0694 1 1 5 4 44.02 55.85 2.0569 -2 1 6 4 44.67 40.01 2.0287 -4 1 2 4 45.19 10.54 2.0066 -4 1 1 4 45.25 42.19 2.0039 0 1 6 4 45.49 22.60 1.9939 -5 0 3 2 46.29 7.78 1.9613 -4 1 4 4 46.55 2.09 1.9511 -5 0 1 2 46.58 7.89 1.9499 4 1 0 4 46.66 19.96 1.9467 -3 1 6 4 46.69 3.78 1.9453 -2 0 8 2 47.14 18.69 1.9280 3 1 3 4 47.19 6.20 1.9260 2 0 6 2 47.39 2.94 1.9182 1 0 7 2 47.46 1.97 1.9158 -4 0 7 2 47.91 5.56 1.8986 -5 0 5 2 48.15 3.27 1.8897 4 0 3 2 48.35 2.11 1.8826 -3 0 8 2 48.36 1.16 1.8820 -4 1 5 4 48.77 7.63 1.8674 -1 1 7 4 48.78 2.28 1.8670 -2 1 7 4 48.78 5.54 1.8670 4 1 1 4 48.99 2.67 1.8594 1 1 6 4 49.19 11.42 1.8523 2 1 5 4 50.33 1.25 1.8130 -5 0 6 2 50.91 2.92 1.7936 5 0 1 2 51.19 2.41 1.7846 -4 1 6 4 51.94 5.90 1.7606 -4 0 8 2 52.55 65.01 1.7415 0 2 0 2 52.72 16.25 1.7363 4 0 4 2 52.85 1.79 1.7322 -2 0 9 2 52.91 1.64 1.7304 -5 1 3 4 53.37 1.51 1.7166 2 0 7 2 53.51 2.10 1.7125 1 2 0 4 53.99 9.77 1.6984 -2 1 8 4 54.17 1.95 1.6931 5 0 2 2 54.68 4.89 1.6786 3 0 6 2 55.09 1.31 1.6671 -5 1 5 4 55.21 6.83 1.6638 -6 0 3 2 55.31 1.28 1.6610 4 1 3 4 55.48 17.12 1.6562 5 1 0 4 55.49 2.74 1.6559 -6 0 4 2 55.68 4.56 1.6507 -6 0 2 2 55.86 1.14 1.6459 1 2 2 4 56.04 2.78 1.6410 0 2 3 4 56.33 4.54 1.6333 2 2 0 4 56.33 1.12 1.6333 0 0 9 2 56.54 11.47 1.6277 -6 0 5 2 56.91 1.24 1.6179 -6 0 1 2 57.29 16.28 1.6082 -5 1 6 4 57.36 2.66 1.6062 -2 2 3 4 58.05 1.03 1.5890 5 0 3 2 58.86 2.06 1.5688 6 0 0 2 59.49 2.46 1.5539 4 1 4 4 59.61 3.77 1.5510 -2 1 9 4 59.94 2.03 1.5433 -3 0 10 2 60.09 6.55 1.5397 2 1 7 4 60.36 1.69 1.5335 -1 1 9 4 60.41 2.03 1.5323 -1 0 10 2 60.61 2.33 1.5277 1 1 8 4 60.70 1.32 1.5258 3 0 7 2 60.79 2.88 1.5237 -6 0 7 2 60.83 1.48 1.5227 5 1 2 4 60.83 3.90 1.5227 3 2 0 4 61.50 9.59 1.5079 6 0 1 2 61.53 1.56 1.5072 -5 0 9 2 61.93 1.58 1.4984 2 2 3 4 62.09 1.67 1.4948 -3 2 4 4 62.24 4.46 1.4917 -6 1 2 4 62.31 2.16 1.4901 3 2 1 4 62.84 6.93 1.4788 0 1 9 4 63.39 1.77 1.4674 -4 1 9 4 63.90 5.39 1.4567 -6 0 8 2 64.17 4.97 1.4514 -3 2 5 4 64.19 4.15 1.4509 4 1 5 4 64.45 1.39 1.4456 5 1 3 4 64.47 3.28 1.4453 3 2 2 4 64.63 1.70 1.4422 1 2 5 4 64.76 1.06 1.4395 6 0 2 2 64.84 3.34 1.4379 -2 2 6 4 65.13 1.44 1.4323 2 2 4 4 65.22 3.32 1.4304 6 1 0 4 65.62 1.51 1.4227 -2 1 10 4 65.63 1.81 1.4226 -4 2 3 4 65.79 26.57 1.4195 0 2 6 4 66.26 4.29 1.4106 -3 0 11 2 66.57 2.05 1.4048 2 0 9 2 66.60 1.32 1.4041 -4 2 4 4 66.90 14.97 1.3987 -3 2 6 4 66.95 5.00 1.3976 1 1 9 4 67.06 1.53 1.3956 3 0 8 2 67.27 13.61 1.3917 3 2 3 4 67.42 2.16 1.3890 -1 0 11 2 67.62 1.18 1.3854 -6 0 9 2 67.71 1.98 1.3838 6 1 1 4 67.71 2.94 1.3837 1 0 10 2 67.74 13.11 1.3832 -5 1 9 4 68.26 6.58 1.3741 -4 2 5 4 68.51 4.87 1.3696 -4 1 10 4 68.58 4.88 1.3684 -1 2 7 4 68.59 4.01 1.3682 4 2 1 4 68.92 1.24 1.3624 2 2 5 4 70.83 3.16 1.3303 6 1 2 4 71.99 9.89 1.3117 -5 2 3 4 72.09 3.91 1.3102 -7 1 5 4 72.37 3.23 1.3058 -7 1 2 4 72.56 1.19 1.3028 2 1 9 4 72.90 1.72 1.2975 -2 2 8 4 72.95 7.67 1.2969 -3 0 12 2 73.04 1.06 1.2955 3 1 8 4 73.04 3.93 1.2954 -2 0 12 2 73.28 2.92 1.2918 2 2 6 4 73.38 3.11 1.2902 -1 1 11 4 73.44 1.31 1.2894 1 2 7 4 73.58 1.62 1.2873 -6 1 9 4 73.67 4.17 1.2860 1 1 10 4 73.80 5.86 1.2840 3 0 9 2 73.84 2.68 1.2834 -5 2 5 4 74.02 1.59 1.2806 4 2 3 4 74.17 1.01 1.2784 -3 2 8 4 74.54 1.94 1.2730 6 1 3 4 75.06 3.48 1.2656 -7 0 9 2 75.52 1.30 1.2589 4 0 8 2 76.08 1.32 1.2510 7 0 2 2 76.20 1.58 1.2494 5 2 1 4 76.74 1.07 1.2420 -6 0 11 2 77.02 3.15 1.2382 -4 2 8 4 77.65 9.03 1.2296 4 2 4 4 77.76 1.01 1.2281 -2 2 9 4 78.65 9.55 1.2165 5 1 6 4 78.83 2.55 1.2141 6 1 4 4 78.85 1.14 1.2140 5 2 2 4 79.27 3.04 1.2086 3 2 6 4 79.41 1.86 1.2067 2 1 10 4 79.70 4.10 1.2030 -6 2 3 4 79.95 1.67 1.2000 -6 2 4 4 80.10 2.82 1.1981 -6 2 2 4 80.49 1.32 1.1932 -1 1 12 4 80.79 5.78 1.1895 1 1 11 4 80.83 7.32 1.1892 -6 2 5 4 81.87 3.25 1.1766 8 0 0 2 82.24 3.42 1.1722 -8 1 5 4 82.45 2.40 1.1698 -8 1 3 4 82.81 1.35 1.1656 6 2 0 4 83.09 11.37 1.1624 -8 1 6 4 83.22 14.66 1.1610 -5 1 12 4 83.22 1.56 1.1609 -7 0 11 2 83.69 2.08 1.1556 0 1 12 4 83.70 1.50 1.1555 6 1 5 4 83.74 1.41 1.1550 -3 2 10 4 83.79 1.54 1.1545 -8 0 9 2 84.15 1.41 1.1504 -1 2 10 4 84.48 2.04 1.1468 -6 2 7 4 84.57 1.73 1.1458 -8 1 7 4 85.11 6.94 1.1400 6 2 1 4 85.13 1.14 1.1397 -5 2 9 4 85.19 1.10 1.1390 -8 1 1 4 85.96 2.65 1.1308 -2 3 1 4 86.25 3.02 1.1278 -2 3 2 4 86.30 4.66 1.1272 2 3 0 4 86.60 1.46 1.1241 3 1 10 4 87.17 4.88 1.1182 -2 3 3 4 87.25 4.14 1.1174 -6 2 8 4 87.27 2.61 1.1172 2 3 1 4 87.51 7.08 1.1147 8 1 0 4 87.96 1.38 1.1102 4 1 9 4 88.09 6.84 1.1089 -1 1 13 4 88.85 2.38 1.1013 -7 1 11 4 89.15 4.89 1.0985 6 1 6 4 89.39 3.58 1.0961 -3 2 11 4 89.42 3.77 1.0959 -8 1 9 4 89.65 1.53 1.0936 4 0 10 2 89.67 1.68 1.0934 2 2 9 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.