Mercallite Payan F, Haser R Acta Crystallographica B32 (1976) 1875-1879 On the hydrogen bonding in potassium hydrogen sulphate. Comparison with a previous crystal structure determination Locality: synthetic _database_code_amcsd 0009570 CELL PARAMETERS: 8.4290 9.8070 18.9760 90.000 90.000 90.000 SPACE GROUP: Pbca X-RAY WAVELENGTH: 1.541838 Cell Volume: 1568.617 Density (g/cm3): 2.306 MAX. ABS. INTENSITY / VOLUME**2: 6.349119272 RIR: 0.896 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 9.32 13.94 9.4880 0 0 2 2 14.05 2.13 6.3015 1 0 2 4 14.62 1.09 6.0579 1 1 1 8 18.09 22.46 4.9035 0 2 0 2 18.69 10.44 4.7476 0 2 1 4 18.70 3.33 4.7440 0 0 4 2 19.75 11.75 4.4962 1 1 3 8 20.39 8.40 4.3561 0 2 2 4 21.48 4.64 4.1365 1 2 1 8 21.49 5.06 4.1342 1 0 4 4 22.95 4.35 3.8754 0 2 3 4 22.97 36.56 3.8721 2 1 0 4 23.09 100.00 3.8516 2 0 2 4 23.45 1.39 3.7939 2 1 1 8 25.29 77.96 3.5211 1 2 3 8 26.14 82.16 3.4095 0 2 4 4 27.00 1.78 3.3024 2 1 3 8 27.33 84.96 3.2634 1 1 5 8 28.22 7.63 3.1627 0 0 6 2 28.23 2.15 3.1607 1 2 4 8 28.33 8.64 3.1507 2 0 4 4 29.49 57.95 3.0289 2 2 2 8 29.69 13.11 3.0092 1 3 1 8 29.78 26.68 2.9997 2 1 4 8 30.18 3.33 2.9611 1 0 6 4 30.81 1.49 2.9018 1 3 2 8 31.65 20.83 2.8274 1 2 5 8 32.61 23.81 2.7457 1 3 3 8 33.51 7.36 2.6741 3 1 1 8 33.72 2.06 2.6578 0 2 6 4 34.73 12.14 2.5830 2 3 0 4 34.99 1.28 2.5642 1 3 4 8 35.06 1.41 2.5594 2 3 1 8 36.04 3.21 2.4923 2 3 2 8 36.16 7.71 2.4840 3 1 3 8 36.65 7.27 2.4518 0 4 0 2 36.97 1.16 2.4315 0 4 1 4 37.18 14.22 2.4180 3 2 1 8 37.61 1.58 2.3913 2 3 3 8 37.86 11.60 2.3764 1 3 5 8 37.90 11.03 2.3738 0 4 2 4 37.93 9.79 2.3720 0 0 8 2 38.53 18.37 2.3363 1 4 1 8 39.46 10.11 2.2837 1 2 7 8 39.47 3.68 2.2833 1 0 8 4 39.62 13.68 2.2747 3 2 3 8 39.73 7.37 2.2686 2 3 4 8 40.11 2.34 2.2481 2 2 6 8 41.01 2.42 2.2006 3 1 5 8 41.65 1.25 2.1683 3 2 4 8 42.33 4.83 2.1353 0 2 8 4 42.66 5.95 2.1192 2 4 0 4 42.70 4.53 2.1175 3 3 1 8 42.92 2.74 2.1072 4 0 0 2 43.06 2.69 2.1005 3 0 6 4 43.80 3.22 2.0671 2 0 8 4 44.15 1.30 2.0511 3 2 5 8 44.81 30.80 2.0227 2 1 8 8 45.03 4.47 2.0133 4 1 2 8 45.33 3.22 2.0006 1 4 5 8 46.89 1.34 1.9377 0 4 6 4 46.93 11.69 1.9360 4 2 0 4 46.96 5.21 1.9349 2 4 4 8 47.07 1.62 1.9308 3 2 6 8 47.20 17.69 1.9258 4 0 4 4 47.52 2.91 1.9134 3 1 7 8 47.75 4.45 1.9048 2 2 8 8 47.86 2.68 1.9008 1 5 1 8 47.94 4.16 1.8976 0 0 10 2 49.03 11.41 1.8580 3 3 5 8 49.86 3.78 1.8288 1 5 3 8 50.34 4.03 1.8127 3 2 7 8 50.34 1.35 1.8125 3 0 8 4 51.38 3.14 1.7783 2 5 0 4 51.54 6.00 1.7732 3 4 3 8 52.16 1.81 1.7536 4 0 6 4 52.56 3.47 1.7411 4 3 2 8 52.80 2.38 1.7340 1 3 9 8 53.72 1.09 1.7064 1 5 5 8 53.80 2.10 1.7040 2 1 10 8 54.80 3.08 1.6752 3 3 7 8 55.15 2.14 1.6655 1 1 11 8 55.16 1.05 1.6651 2 5 4 8 55.31 8.21 1.6610 3 4 5 8 57.19 2.81 1.6108 0 6 2 4 57.65 1.04 1.5989 1 6 1 8 57.68 2.25 1.5981 4 4 0 4 58.58 1.20 1.5759 4 4 2 8 58.60 1.07 1.5754 4 0 8 4 58.79 3.48 1.5706 1 4 9 8 59.17 4.26 1.5616 1 5 7 8 59.29 2.33 1.5587 3 5 3 8 59.85 2.94 1.5453 0 6 4 4 60.78 4.05 1.5239 2 6 0 4 61.86 3.27 1.4999 4 2 8 8 62.76 1.95 1.4805 2 0 12 4 63.55 4.24 1.4640 2 1 12 8 64.19 4.01 1.4509 2 6 4 8 65.62 3.06 1.4228 2 5 8 8 65.90 2.13 1.4173 2 2 12 8 67.17 5.12 1.3936 5 3 5 8 67.33 1.83 1.3906 6 1 0 4 67.92 3.32 1.3801 1 2 13 8 68.25 2.93 1.3742 5 2 7 8 69.25 1.83 1.3568 5 4 3 8 69.33 1.22 1.3554 0 0 14 2 69.34 2.51 1.3552 4 2 10 8 70.58 2.11 1.3345 6 1 4 8 70.88 3.45 1.3295 2 7 0 4 71.69 3.22 1.3165 1 3 13 8 72.01 1.29 1.3113 5 3 7 8 72.33 1.35 1.3064 0 2 14 4 72.42 2.64 1.3050 5 1 9 8 72.45 2.36 1.3045 5 4 5 8 73.30 1.13 1.2915 4 6 0 4 73.81 1.58 1.2839 6 0 6 4 74.06 3.22 1.2801 2 7 4 8 74.09 2.27 1.2797 4 6 2 8 74.15 3.52 1.2787 3 5 9 8 74.37 1.06 1.2756 5 5 1 8 74.64 2.60 1.2716 5 2 9 8 75.11 1.02 1.2648 4 0 12 4 75.39 1.78 1.2608 3 4 11 8 75.93 2.36 1.2531 5 5 3 8 79.25 1.41 1.2087 6 0 8 4 79.97 1.84 1.1997 6 1 8 8 80.91 1.83 1.1882 2 6 10 8 81.09 1.07 1.1860 0 0 16 2 82.57 1.04 1.1684 1 3 15 8 84.20 1.96 1.1499 7 2 3 8 84.62 2.22 1.1453 3 4 13 8 85.35 1.09 1.1374 6 4 6 8 85.43 2.77 1.1365 0 6 12 4 85.63 5.07 1.1343 4 6 8 8 87.23 1.28 1.1176 7 2 5 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.