Barbosalite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070358 Redhammer G J, Tippelt G, Roth G, Lottermoser W, Amthauer G Physics and Chemistry of Minerals 27 (2000) 419-429 Structure and Mossbauer spectroscopy of barbosalite Fe2+Fe3+2(PO4)2(OH)2 between 80 K and 300 K Sample: T = 298 K CELL PARAMETERS: 7.2970 7.4760 7.3890 90.000 118.507 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) P 0.99730 0.61470 0.24400 1.000 0.237 Fe 0.00000 0.00000 0.00000 1.000 0.474 Fe 0.27570 0.73180 0.00690 1.000 0.316 O 0.80460 0.50370 0.10930 1.000 0.711 O 0.94940 0.73790 0.37900 1.000 0.790 O 0.17940 0.48800 0.37490 1.000 0.553 O 0.06420 0.73150 0.11380 1.000 0.632 O 0.52310 0.63490 0.26040 1.000 0.474 H 0.56600 0.56800 0.26000 1.000 1.737 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 6 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 22.15292908 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.03 12.36 6.3103 -1 0 1 18.10 12.47 4.9023 0 1 1 18.40 40.94 4.8221 -1 1 1 23.70 3.40 3.7539 1 0 1 23.80 4.33 3.7380 0 2 0 26.57 100.00 3.3547 1 1 1 26.93 50.90 3.3107 -1 1 2 27.20 10.19 3.2784 -2 1 1 27.47 9.96 3.2466 0 0 2 27.53 28.10 3.2395 0 2 1 27.74 12.17 3.2161 -1 2 1 27.83 2.78 3.2062 2 0 0 28.29 29.09 3.1551 -2 0 2 30.33 1.55 2.9466 2 1 0 30.76 1.20 2.9069 -2 1 2 33.84 9.26 2.6488 1 2 1 34.35 13.82 2.6107 -2 2 1 36.66 4.18 2.4511 0 2 2 36.94 6.99 2.4336 2 2 0 36.95 1.56 2.4324 -1 0 3 37.29 5.18 2.4111 -2 2 2 37.50 4.92 2.3985 -3 0 1 38.70 7.18 2.3266 2 1 1 38.70 9.21 2.3265 0 3 1 38.77 2.67 2.3228 1 3 0 38.85 12.07 2.3178 -1 3 1 38.94 4.68 2.3131 -1 1 3 39.39 5.88 2.2876 -2 1 3 39.46 9.63 2.2839 -3 1 1 39.71 2.55 2.2698 -3 1 2 43.00 4.62 2.1034 -3 0 3 43.53 1.00 2.0790 0 1 3 43.59 10.95 2.0762 1 3 1 43.83 7.60 2.0656 -1 3 2 44.05 1.31 2.0558 1 2 2 44.06 4.03 2.0551 3 1 0 44.23 5.65 2.0480 2 2 1 44.44 1.81 2.0388 -1 2 3 44.76 13.22 2.0248 -3 1 3 44.84 3.09 2.0213 -2 2 3 48.50 4.33 1.8769 2 0 2 48.61 2.94 1.8731 0 2 3 48.72 8.21 1.8690 0 4 0 50.01 7.32 1.8239 -4 0 2 50.11 1.28 1.8204 2 1 2 50.89 1.65 1.7943 1 4 0 50.96 3.34 1.7921 3 0 1 51.58 1.59 1.7720 -4 1 2 52.10 5.58 1.7556 1 1 3 52.57 1.72 1.7408 -1 1 4 53.19 1.28 1.7220 -3 3 2 53.88 1.09 1.7016 -4 1 3 54.72 15.92 1.6774 2 2 2 55.51 17.27 1.6553 -2 2 4 56.30 2.34 1.6341 0 3 3 56.60 2.76 1.6262 1 2 3 56.71 3.41 1.6233 0 0 4 56.74 5.96 1.6224 3 3 0 56.84 18.62 1.6198 0 4 2 57.04 4.43 1.6147 2 4 0 57.32 8.99 1.6074 -3 3 3 57.49 7.85 1.6031 4 0 0 57.78 1.12 1.5957 -4 2 1 58.29 2.26 1.5830 -4 2 3 58.51 8.77 1.5776 -4 0 4 58.92 1.71 1.5674 4 1 0 63.06 2.52 1.4743 -3 4 1 63.17 1.12 1.4718 -4 3 2 63.63 5.62 1.4624 1 3 3 63.75 2.24 1.4599 3 1 2 63.99 1.45 1.4549 3 3 1 63.99 1.58 1.4549 -1 5 1 64.05 1.40 1.4538 -1 3 4 64.73 1.57 1.4401 -4 3 1 65.01 4.33 1.4346 -3 1 5 65.21 1.36 1.4307 -4 3 3 65.73 1.59 1.4206 -5 1 3 66.98 1.58 1.3971 -3 4 3 67.42 2.67 1.3891 1 5 1 67.54 1.40 1.3869 2 2 3 67.59 1.62 1.3860 -1 1 5 67.73 2.12 1.3835 -2 5 1 68.47 1.26 1.3703 -2 2 5 68.65 1.45 1.3672 -5 1 1 69.68 1.90 1.3494 -5 2 3 71.63 1.41 1.3175 4 2 1 71.88 2.21 1.3135 -2 4 4 72.40 12.55 1.3054 -4 4 2 72.53 2.47 1.3034 -5 2 1 74.34 1.71 1.2760 2 5 1 74.78 1.37 1.2695 -2 5 3 77.32 1.62 1.2341 3 1 3 77.81 2.47 1.2275 -1 3 5 77.99 1.11 1.2252 3 5 0 78.48 1.85 1.2187 -3 5 3 78.82 2.40 1.2143 -5 3 1 80.29 1.02 1.1957 -5 2 5 82.52 4.59 1.1690 2 2 4 84.03 1.09 1.1517 1 5 3 84.41 1.60 1.1475 -1 5 4 84.75 1.29 1.1439 5 1 1 88.37 1.11 1.1061 -2 6 3 88.41 1.68 1.1057 5 2 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.