Scottyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R150111 Chen Y, Zhang Y, Feng S Dyes and Pigments 105 (2014) 167-173 Hydrothermal synthesis and properties of pigments Chinese purple BaCuSi2O6 and dark blue BaCu2Si2O7 Locality: synthetic _database_code_amcsd 0020060 CELL PARAMETERS: 6.8632 13.1773 6.8632 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Ba -0.01330 0.25000 0.95650 1.000 0.020 Cu 0.22080 0.00340 0.79190 1.000 0.020 Si -0.00270 0.13570 0.47270 1.000 0.030 O 0.09700 0.25000 0.48500 1.000 0.010 O -0.18300 0.13440 0.62830 1.000 0.020 O -0.07000 0.10920 0.23630 1.000 0.020 O 0.16500 0.06320 0.53100 1.000 0.040 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 12 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 81.11038243 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.55 3.05 6.0871 0 1 1 18.28 2.12 4.8530 1 0 1 22.76 32.30 3.9075 1 2 1 24.05 2.07 3.6996 0 3 1 25.96 1.92 3.4316 0 0 2 25.96 1.10 3.4316 2 0 0 27.07 12.10 3.2943 0 4 0 29.09 2.29 3.0693 2 0 1 29.09 5.80 3.0693 1 0 2 29.35 42.93 3.0435 0 2 2 29.35 57.07 3.0435 2 2 0 29.89 6.74 2.9893 1 1 2 32.17 5.19 2.7822 2 2 1 32.17 4.40 2.7822 1 2 2 32.86 35.84 2.7257 1 4 1 35.69 5.27 2.5159 1 3 2 35.69 5.40 2.5159 2 3 1 36.52 1.08 2.4603 0 5 1 37.05 24.19 2.4265 2 0 2 38.89 2.44 2.3160 1 5 1 40.00 3.92 2.2540 0 1 3 41.61 3.12 2.1703 3 0 1 42.20 1.48 2.1415 3 1 1 42.56 1.11 2.1240 2 3 2 43.92 6.88 2.0614 3 2 1 43.92 4.88 2.0614 1 2 3 45.32 6.62 2.0009 1 6 1 45.36 1.68 1.9995 1 5 2 46.48 15.22 1.9537 2 4 2 47.78 1.10 1.9035 2 0 3 47.78 1.16 1.9035 3 0 2 48.31 1.97 1.8840 2 1 3 48.31 3.93 1.8840 3 1 2 49.26 8.93 1.8498 0 6 2 49.26 10.50 1.8498 2 6 0 50.35 6.46 1.8124 3 4 1 50.35 3.57 1.8124 1 4 3 51.14 2.27 1.7861 1 6 2 52.39 2.96 1.7466 2 3 3 53.00 1.29 1.7276 0 5 3 53.40 2.78 1.7158 0 0 4 53.40 4.12 1.7158 4 0 0 55.18 2.61 1.6646 1 0 4 55.66 5.30 1.6514 1 1 4 55.78 1.07 1.6482 3 4 2 55.81 6.97 1.6472 0 8 0 57.07 1.24 1.6139 4 2 1 57.07 3.20 1.6139 1 2 4 59.24 1.33 1.5598 1 8 1 59.38 2.09 1.5565 1 3 4 59.92 6.10 1.5437 3 6 1 59.92 1.93 1.5437 1 6 3 59.95 3.07 1.5431 2 5 3 60.87 2.53 1.5218 4 4 0 62.10 3.18 1.4946 2 2 4 62.10 6.63 1.4946 4 2 2 62.52 3.31 1.4857 4 4 1 62.52 2.18 1.4857 1 4 4 64.06 1.19 1.4536 0 7 3 64.13 6.53 1.4521 3 4 3 64.17 1.27 1.4514 1 8 2 68.76 2.71 1.3653 3 1 4 68.90 8.82 1.3628 2 8 2 70.02 1.71 1.3438 3 2 4 71.55 1.12 1.3187 5 2 1 72.09 1.34 1.3102 0 3 5 72.09 1.71 1.3102 4 3 3 75.59 1.01 1.2580 2 6 4 75.59 2.26 1.2580 4 6 2 76.37 1.96 1.2470 1 7 4 76.45 4.61 1.2460 5 4 1 77.61 4.01 1.2302 0 10 2 77.61 2.98 1.2302 2 10 0 78.08 2.39 1.2240 2 3 5 78.58 1.01 1.2174 4 5 3 78.58 1.83 1.2174 0 5 5 80.90 2.82 1.1882 4 8 0 82.95 1.14 1.1640 3 6 4 82.95 1.07 1.1640 4 6 3 83.42 2.05 1.1587 5 2 3 84.41 1.06 1.1476 5 6 1 84.43 1.57 1.1474 2 5 5 86.38 1.20 1.1264 3 10 1 86.59 2.00 1.1242 1 1 6 87.77 1.01 1.1121 1 2 6 87.77 1.10 1.1121 6 2 1 89.05 1.58 1.0994 1 9 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.