Ahlfeldite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100210 Larranaga A, Mesa J L, Pizarro J L, Pena A, Chapman J P, Arriortua M I, Rojo T Materials Research Bulletin 40 (2005) 781-793 Thermal, spectroscopic and magnetic properties of the CoxNi1-x(SeO3)*2H2O (x = 0, 0.4, 1) phases crystal structure of Co0.4Ni0.6(SeO3)*2H2O Locality: synthetic _database_code_amcsd 0014382 CELL PARAMETERS: 6.4708 8.7896 7.5663 90.000 99.022 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Ni -0.35030 0.13800 0.98200 0.600 0.632 Co -0.35030 0.13800 0.98200 0.400 0.632 Se 0.10250 0.15230 0.83710 1.000 0.632 O 0.17390 0.32540 0.76520 1.000 0.947 O -0.04080 0.19940 0.99750 1.000 1.026 O 0.32790 0.09240 0.96670 1.000 0.869 O 0.11580 0.43490 0.20670 1.000 1.105 O -0.41850 0.35920 0.92190 1.000 1.184 H 0.07200 0.36500 0.13200 1.000 2.211 H 0.00900 0.50100 0.19800 1.000 2.211 H -0.33900 0.42500 0.86900 1.000 2.211 H -0.55400 0.36800 0.87900 1.000 2.211 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 8 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 26.57399092 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.56 100.00 5.6932 0 1 1 16.78 16.74 5.2833 -1 0 1 19.60 3.72 4.5282 -1 1 1 19.64 6.69 4.5194 1 0 1 20.21 11.66 4.3948 0 2 0 22.12 27.20 4.0192 1 1 1 23.48 34.04 3.7882 0 2 1 23.81 5.18 3.7363 0 0 2 25.91 46.84 3.4386 0 1 2 27.63 15.70 3.2287 -1 1 2 28.33 10.38 3.1507 1 2 1 29.75 70.21 3.0031 2 1 0 30.40 15.00 2.9405 -2 1 1 32.83 32.34 2.7277 0 3 1 32.88 1.90 2.7241 -1 2 2 33.65 8.45 2.6633 1 3 0 33.77 2.69 2.6544 2 1 1 33.94 13.41 2.6416 -2 0 2 35.28 19.10 2.5442 -2 2 1 36.04 25.50 2.4920 1 2 2 36.61 8.47 2.4547 -1 0 3 37.53 1.39 2.3965 0 1 3 38.06 24.26 2.3643 -1 1 3 38.27 4.43 2.3521 2 2 1 39.07 2.09 2.3056 0 3 2 39.90 4.55 2.2597 2 0 2 40.28 9.79 2.2390 -1 3 2 40.90 13.64 2.2067 1 0 3 41.08 20.14 2.1974 0 4 0 41.83 6.75 2.1595 2 3 0 42.22 5.70 2.1403 1 1 3 42.32 3.78 2.1359 -2 3 1 43.72 4.09 2.0703 3 1 0 44.66 4.61 2.0289 -1 4 1 44.91 2.77 2.0183 2 3 1 45.12 3.31 2.0096 2 2 2 46.10 7.21 1.9689 3 0 1 47.37 2.11 1.9192 -2 2 3 47.43 2.71 1.9169 3 2 0 48.03 1.58 1.8941 0 4 2 48.37 1.70 1.8816 -1 3 3 48.74 1.18 1.8682 0 0 4 50.34 2.42 1.8126 -3 2 2 50.82 1.05 1.7968 3 2 1 50.82 3.63 1.7966 -2 4 1 51.39 4.27 1.7779 1 4 2 51.92 6.32 1.7611 -3 0 3 53.03 3.07 1.7268 -3 1 3 53.10 2.58 1.7246 -2 3 3 53.13 16.46 1.7238 -1 2 4 53.16 1.76 1.7230 3 3 0 53.79 6.90 1.7041 3 1 2 54.29 5.22 1.6898 1 1 4 54.30 7.13 1.6893 -2 4 2 56.14 5.25 1.6383 1 5 1 56.18 3.57 1.6372 -1 4 3 57.70 5.92 1.5977 4 0 0 57.98 6.01 1.5907 0 5 2 58.07 3.33 1.5884 -4 1 1 58.60 1.08 1.5754 2 4 2 59.35 6.49 1.5571 1 4 3 60.07 10.52 1.5402 2 5 0 60.25 4.60 1.5361 -4 1 2 60.53 1.31 1.5295 3 4 0 61.14 3.41 1.5159 -4 2 1 61.46 1.63 1.5087 -1 0 5 61.56 2.72 1.5065 3 0 3 61.59 5.46 1.5058 -3 1 4 62.12 7.84 1.4942 3 3 2 62.46 2.35 1.4869 -1 1 5 62.56 6.06 1.4848 3 1 3 62.57 5.20 1.4845 1 3 4 63.03 1.20 1.4749 -3 4 2 63.10 1.30 1.4734 0 1 5 63.44 3.55 1.4664 3 4 1 63.50 2.20 1.4649 0 6 0 63.57 1.08 1.4635 -2 5 2 65.28 5.57 1.4292 -1 5 3 65.46 1.81 1.4259 -1 4 4 66.06 4.46 1.4144 -4 3 1 67.17 1.33 1.3936 1 6 1 67.40 1.32 1.3895 1 1 5 67.98 2.79 1.3790 -4 2 3 68.21 1.54 1.3750 1 5 3 68.25 2.94 1.3742 -3 4 3 69.35 5.90 1.3551 -3 3 4 70.77 2.64 1.3313 0 3 5 71.09 1.54 1.3261 -2 6 1 71.15 2.65 1.3251 -3 0 5 71.56 1.84 1.3185 1 6 2 72.97 1.24 1.2965 2 6 1 73.08 1.35 1.2948 -2 3 5 73.25 3.42 1.2922 4 4 0 73.99 1.65 1.2811 -2 6 2 75.98 3.81 1.2525 3 2 4 76.48 1.80 1.2454 0 0 6 76.70 1.08 1.2425 3 4 3 77.01 1.30 1.2383 0 7 1 77.68 1.40 1.2292 2 6 2 77.77 2.18 1.2280 2 2 5 78.34 1.70 1.2205 1 6 3 79.03 1.16 1.2116 -4 4 3 81.52 1.73 1.1808 -1 7 2 82.30 1.70 1.1715 5 3 0 82.70 2.70 1.1669 -4 5 2 83.51 1.21 1.1576 -1 3 6 83.82 1.08 1.1541 -1 6 4 84.66 1.64 1.1449 -1 5 5 84.74 2.23 1.1439 3 5 3 85.59 1.97 1.1347 -3 4 5 86.93 1.12 1.1206 4 1 4 87.09 1.34 1.1190 -3 2 6 87.27 2.48 1.1172 5 2 2 88.49 1.92 1.1049 -5 2 4 89.53 1.37 1.0948 2 1 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.