Mercallite Loopstra L H, MacGillavry V H Acta Crystallographica 11 (1958) 349-354 The crystal structure of KHSO4 (mercallite) Locality: synthetic _database_code_amcsd 0009207 CELL PARAMETERS: 8.4000 9.7900 18.9300 90.000 90.000 90.000 SPACE GROUP: Pbca X-RAY WAVELENGTH: 1.541838 Cell Volume: 1556.727 Density (g/cm3): 2.306 MAX. ABS. INTENSITY / VOLUME**2: 6.216080337 RIR: 0.878 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 9.34 13.98 9.4650 0 0 2 2 14.10 1.24 6.2826 1 0 2 4 18.12 22.21 4.8950 0 2 0 2 18.72 7.10 4.7391 0 2 1 4 19.80 12.89 4.4846 1 1 3 8 20.43 8.95 4.3480 0 2 2 4 21.53 3.68 4.1275 1 2 1 8 21.55 5.39 4.1232 1 0 4 4 22.99 3.13 3.8677 0 2 3 4 23.04 38.22 3.8598 2 1 0 4 23.17 100.00 3.8390 2 0 2 4 23.52 1.65 3.7820 2 1 1 8 25.35 90.34 3.5132 1 2 3 8 26.19 82.54 3.4024 0 2 4 4 27.08 2.03 3.2926 2 1 3 8 27.40 80.76 3.2552 1 1 5 8 28.29 7.15 3.1550 0 0 6 2 28.30 2.43 3.1535 1 2 4 8 28.41 8.03 3.1413 2 0 4 4 29.57 60.88 3.0208 2 2 2 8 29.75 14.58 3.0033 1 3 1 8 29.87 20.72 2.9911 2 1 4 8 30.26 2.75 2.9535 1 0 6 4 30.88 2.09 2.8960 1 3 2 8 31.72 19.63 2.8209 1 2 5 8 32.68 23.70 2.7401 1 3 3 8 33.63 9.48 2.6652 3 1 1 8 33.80 2.05 2.6519 0 2 6 4 34.81 11.44 2.5769 2 3 0 4 35.07 1.96 2.5589 1 3 4 8 35.15 1.79 2.5534 2 3 1 8 36.12 4.36 2.4864 2 3 2 8 36.28 5.08 2.4761 3 1 3 8 36.72 9.07 2.4475 0 4 0 2 37.30 12.58 2.4107 3 2 1 8 37.71 1.09 2.3856 2 3 3 8 37.94 13.77 2.3713 1 3 5 8 37.97 10.86 2.3696 0 4 2 4 38.03 11.29 2.3663 0 0 8 2 38.61 17.37 2.3319 1 4 1 8 39.55 12.38 2.2783 1 2 7 8 39.57 3.47 2.2776 1 0 8 4 39.74 18.94 2.2680 3 2 3 8 39.83 11.39 2.2632 2 3 4 8 40.22 3.15 2.2423 2 2 6 8 40.67 1.25 2.2184 1 1 8 8 41.14 2.56 2.1940 3 1 5 8 41.78 1.32 2.1620 3 2 4 8 42.43 4.85 2.1304 0 2 8 4 42.76 5.52 2.1146 2 4 0 4 42.82 5.77 2.1117 3 3 1 8 43.07 4.09 2.1000 4 0 0 2 43.20 4.35 2.0942 3 0 6 4 43.92 3.36 2.0616 2 0 8 4 44.29 1.68 2.0453 3 2 5 8 44.93 35.05 2.0173 2 1 8 8 45.19 4.19 2.0066 4 1 2 8 45.43 3.98 1.9965 1 4 5 8 46.99 1.05 1.9338 0 4 6 4 47.07 5.08 1.9307 2 4 4 8 47.09 12.16 1.9299 4 2 0 4 47.21 2.07 1.9254 3 2 6 8 47.36 22.45 1.9195 4 0 4 4 47.67 2.60 1.9079 3 1 7 8 47.88 5.02 1.9000 2 2 8 8 47.95 2.39 1.8973 1 5 1 8 48.06 3.75 1.8930 0 0 10 2 49.17 12.97 1.8531 3 3 5 8 49.96 5.00 1.8254 1 5 3 8 50.49 6.08 1.8077 3 2 7 8 51.50 2.94 1.7746 2 5 0 4 51.52 1.17 1.7737 1 4 7 8 51.68 5.34 1.7689 3 4 3 8 51.68 1.41 1.7687 1 5 4 8 51.78 1.16 1.7656 0 2 10 4 52.33 2.18 1.7482 4 0 6 4 52.73 2.84 1.7360 4 3 2 8 52.92 2.84 1.7300 1 3 9 8 53.83 1.16 1.7031 1 5 5 8 53.95 2.57 1.6996 2 1 10 8 54.95 3.22 1.6709 3 3 7 8 55.28 1.57 1.6616 2 5 4 8 55.29 1.53 1.6614 1 1 11 8 55.46 9.18 1.6569 3 4 5 8 57.30 2.59 1.6079 0 6 2 4 57.77 1.35 1.5960 1 6 1 8 57.85 1.02 1.5940 1 2 11 8 57.86 3.75 1.5937 4 4 0 4 58.75 1.32 1.5716 4 4 2 8 58.93 3.87 1.5672 1 4 9 8 59.30 5.50 1.5584 1 5 7 8 59.44 3.23 1.5551 3 5 3 8 59.97 3.23 1.5426 0 6 4 4 60.91 4.14 1.5209 2 6 0 4 61.95 1.21 1.4978 1 3 11 8 62.06 4.08 1.4956 4 2 8 8 62.94 2.33 1.4768 2 0 12 4 63.73 6.05 1.4603 2 1 12 8 64.27 1.00 1.4493 0 6 6 4 64.34 4.26 1.4480 2 6 4 8 65.78 4.32 1.4197 2 5 8 8 66.09 2.59 1.4138 2 2 12 8 66.27 1.24 1.4104 2 4 10 8 66.50 1.48 1.4061 4 0 10 4 67.40 6.03 1.3895 5 3 5 8 67.59 1.77 1.3859 6 1 0 4 68.10 3.93 1.3768 1 2 13 8 68.49 3.98 1.3700 5 2 7 8 69.48 1.85 1.3529 5 4 3 8 69.52 1.68 1.3521 0 0 14 2 69.56 2.87 1.3514 4 2 10 8 70.85 2.19 1.3300 6 1 4 8 71.04 5.13 1.3269 2 7 0 4 71.10 1.42 1.3259 0 4 12 4 71.88 3.74 1.3134 1 3 13 8 72.26 1.39 1.3075 5 3 7 8 72.53 1.65 1.3033 0 2 14 4 72.68 2.77 1.3010 5 1 9 8 72.69 2.25 1.3008 5 4 5 8 73.50 1.24 1.2885 4 6 0 4 74.09 2.47 1.2797 6 0 6 4 74.22 4.29 1.2777 2 7 4 8 74.29 2.70 1.2767 4 6 2 8 74.36 3.42 1.2757 3 5 9 8 74.60 1.43 1.2721 5 5 1 8 74.90 2.66 1.2679 5 2 9 8 75.61 1.74 1.2577 3 4 11 8 76.17 2.98 1.2497 5 5 3 8 78.28 1.29 1.2214 4 2 12 8 79.56 1.74 1.2049 6 0 8 4 80.28 2.80 1.1959 6 1 8 8 81.11 2.19 1.1856 2 6 10 8 82.81 1.41 1.1657 1 3 15 8 84.54 2.69 1.1461 7 2 3 8 84.86 1.08 1.1427 3 1 15 8 84.87 2.82 1.1425 3 4 13 8 85.18 1.03 1.1392 2 4 14 8 85.65 3.71 1.1341 0 6 12 4 85.66 1.72 1.1340 6 4 6 8 85.89 6.57 1.1316 4 6 8 8 85.93 1.14 1.1312 2 1 16 8 87.59 1.37 1.1139 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.