Mercallite Cotton F A, Frenz B A, Hunter D L Acta Crystallographica B31 (1975) 302-304 The structure of potassium hydrogensulfate Locality: synthetic Note: y(O23), z(H1), x(H2) corrected _database_code_amcsd 0009528 CELL PARAMETERS: 8.4120 9.8000 18.9570 90.000 90.000 90.000 SPACE GROUP: Pbca X-RAY WAVELENGTH: 1.541838 Cell Volume: 1562.770 Density (g/cm3): 2.315 MAX. ABS. INTENSITY / VOLUME**2: 6.282022068 RIR: 0.884 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 9.33 14.00 9.4785 0 0 2 2 14.08 2.07 6.2916 1 0 2 4 14.64 1.09 6.0493 1 1 1 8 18.10 23.94 4.9000 0 2 0 2 18.70 10.35 4.7441 0 2 1 4 18.72 3.38 4.7393 0 0 4 2 19.77 12.80 4.4907 1 1 3 8 20.40 9.39 4.3528 0 2 2 4 21.50 4.57 4.1322 1 2 1 8 21.52 4.97 4.1290 1 0 4 4 22.97 4.24 3.8722 0 2 3 4 23.01 38.26 3.8651 2 1 0 4 23.14 100.00 3.8445 2 0 2 4 23.49 1.70 3.7872 2 1 1 8 25.32 77.93 3.5174 1 2 3 8 26.16 82.88 3.4066 0 2 4 4 27.04 1.95 3.2972 2 1 3 8 27.36 85.64 3.2597 1 1 5 8 28.25 7.42 3.1595 0 0 6 2 28.26 2.27 3.1575 1 2 4 8 28.37 8.72 3.1458 2 0 4 4 29.53 56.98 3.0246 2 2 2 8 29.71 12.86 3.0066 1 3 1 8 29.83 25.46 2.9953 2 1 4 8 30.22 3.17 2.9578 1 0 6 4 30.84 1.42 2.8992 1 3 2 8 31.68 20.33 2.8245 1 2 5 8 32.64 23.77 2.7432 1 3 3 8 33.58 7.35 2.6690 3 1 1 8 33.75 1.94 2.6554 0 2 6 4 34.77 11.74 2.5799 2 3 0 4 35.03 1.21 2.5619 1 3 4 8 35.10 1.44 2.5564 2 3 1 8 36.08 3.17 2.4894 2 3 2 8 36.23 7.41 2.4796 3 1 3 8 36.68 7.02 2.4500 0 4 0 2 37.00 1.13 2.4298 0 4 1 4 37.25 13.78 2.4139 3 2 1 8 37.66 1.62 2.3885 2 3 3 8 37.90 11.25 2.3742 1 3 5 8 37.93 10.91 2.3720 0 4 2 4 37.97 9.70 2.3696 0 0 8 2 38.57 17.91 2.3344 1 4 1 8 39.50 9.83 2.2814 1 2 7 8 39.51 3.51 2.2809 1 0 8 4 39.69 13.18 2.2711 3 2 3 8 39.78 7.31 2.2659 2 3 4 8 40.16 2.24 2.2453 2 2 6 8 41.08 2.36 2.1971 3 1 5 8 41.72 1.21 2.1649 3 2 4 8 42.37 4.66 2.1333 0 2 8 4 42.71 5.68 2.1170 2 4 0 4 42.77 4.31 2.1144 3 3 1 8 43.01 2.55 2.1030 4 0 0 2 43.13 2.45 2.0972 3 0 6 4 43.85 3.14 2.0645 2 0 8 4 44.22 1.28 2.0481 3 2 5 8 44.87 29.53 2.0202 2 1 8 8 45.12 4.31 2.0095 4 1 2 8 45.37 3.11 1.9988 1 4 5 8 46.93 1.28 1.9361 0 4 6 4 47.01 4.90 1.9329 2 4 4 8 47.02 11.23 1.9325 4 2 0 4 47.14 1.51 1.9280 3 2 6 8 47.29 17.00 1.9222 4 0 4 4 47.59 2.72 1.9106 3 1 7 8 47.81 4.29 1.9025 2 2 8 8 47.90 2.50 1.8993 1 5 1 8 47.99 3.91 1.8957 0 0 10 2 49.10 11.12 1.8555 3 3 5 8 49.91 3.55 1.8273 1 5 3 8 50.41 3.81 1.8102 3 2 7 8 50.42 1.22 1.8099 3 0 8 4 51.44 3.07 1.7766 2 5 0 4 51.61 5.48 1.7710 3 4 3 8 52.25 1.73 1.7507 4 0 6 4 52.65 3.26 1.7383 4 3 2 8 52.85 2.21 1.7323 1 3 9 8 53.76 1.06 1.7050 1 5 5 8 53.87 2.00 1.7020 2 1 10 8 54.87 3.00 1.6731 3 3 7 8 55.21 1.95 1.6638 1 1 11 8 55.38 7.68 1.6590 3 4 5 8 57.23 2.59 1.6096 0 6 2 4 57.78 2.12 1.5958 4 4 0 4 58.67 1.14 1.5736 4 4 2 8 58.85 3.25 1.5692 1 4 9 8 59.22 4.00 1.5602 1 5 7 8 59.36 2.19 1.5569 3 5 3 8 59.90 2.70 1.5442 0 6 4 4 60.84 3.72 1.5226 2 6 0 4 61.96 3.04 1.4976 4 2 8 8 62.84 1.78 1.4789 2 0 12 4 63.63 3.93 1.4623 2 1 12 8 64.26 3.68 1.4496 2 6 4 8 65.69 2.71 1.4214 2 5 8 8 65.98 1.93 1.4158 2 2 12 8 67.30 4.62 1.3913 5 3 5 8 67.49 1.67 1.3879 6 1 0 4 67.99 3.02 1.3788 1 2 13 8 68.38 2.65 1.3719 5 2 7 8 69.37 1.64 1.3546 5 4 3 8 69.41 1.08 1.3541 0 0 14 2 69.45 2.27 1.3533 4 2 10 8 70.73 1.87 1.3319 6 1 4 8 70.95 3.09 1.3283 2 7 0 4 71.77 2.91 1.3152 1 3 13 8 72.15 1.14 1.3093 5 3 7 8 72.41 1.18 1.3052 0 2 14 4 72.56 2.32 1.3029 5 1 9 8 72.58 2.06 1.3025 5 4 5 8 73.40 1.00 1.2900 4 6 0 4 73.97 1.41 1.2815 6 0 6 4 74.13 2.83 1.2791 2 7 4 8 74.19 2.05 1.2782 4 6 2 8 74.25 3.11 1.2773 3 5 9 8 74.77 2.28 1.2696 5 2 9 8 75.49 1.57 1.2594 3 4 11 8 76.06 2.05 1.2513 5 5 3 8 79.42 1.25 1.2066 6 0 8 4 80.14 1.58 1.1976 6 1 8 8 81.00 1.59 1.1871 2 6 10 8 84.40 1.62 1.1477 7 2 3 8 84.73 1.88 1.1440 3 4 13 8 85.52 2.38 1.1355 0 6 12 4 85.76 4.38 1.1330 4 6 8 8 87.44 1.08 1.1155 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.