Fredrikssonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130112 Burns P C, Cooper M A, Hawthorne F C The Canadian Mineralogist 32 (1994) 397-403 Jahn-Teller-distorted MnO6 octahedra in fredrikssonite, the fourth polymorph of Mg2Mn(BO3)O2 _database_code_amcsd 0005368 CELL PARAMETERS: 9.2000 12.5320 2.9598 90.000 90.000 90.000 SPACE GROUP: Pbam ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.00000 1.000 0.484 Mg 0.50000 0.00000 0.50000 0.920 0.526 Fe 0.50000 0.00000 0.50000 0.080 0.526 Mg 0.00480 0.28000 0.00000 1.000 0.482 Mn 0.74115 0.38458 0.50000 0.780 0.397 Fe 0.74115 0.38458 0.50000 0.200 0.397 Al 0.74115 0.38458 0.50000 0.020 0.397 B 0.27820 0.35980 0.50000 1.000 0.495 O 0.85360 0.04490 0.50000 1.000 0.582 O 0.38070 0.07860 0.00000 1.000 0.537 O 0.62770 0.14230 0.50000 1.000 0.558 O 0.11300 0.14220 0.00000 1.000 0.568 O 0.85590 0.23490 0.50000 1.000 0.584 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 11 +/- 2 MAX. ABS. INTENSITY / VOLUME**2: 15.30977836 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.13 2.30 6.2660 0 2 0 17.12 100.00 5.1789 1 2 0 19.30 5.94 4.6000 2 0 0 23.39 2.92 3.8036 1 3 0 28.49 7.10 3.1330 0 4 0 30.00 5.29 2.9788 3 1 0 30.13 5.29 2.9657 1 4 0 30.20 19.79 2.9598 0 0 1 32.51 15.27 2.7545 3 2 0 32.57 3.05 2.7490 1 1 1 33.48 3.16 2.6763 0 2 1 34.64 79.67 2.5895 2 4 0 36.08 72.18 2.4891 2 0 1 36.34 1.21 2.4720 3 3 0 36.81 1.89 2.4414 2 1 1 38.54 3.84 2.3359 1 3 1 38.93 4.61 2.3132 2 2 1 39.17 4.02 2.3000 4 0 0 41.01 23.23 2.2009 2 5 0 41.99 12.05 2.1515 0 4 1 42.27 5.23 2.1383 2 3 1 43.08 15.66 2.0996 3 1 1 44.48 15.16 2.0368 1 6 0 44.96 53.15 2.0164 3 2 1 46.60 10.83 1.9489 2 4 1 46.81 2.83 1.9407 3 5 0 47.83 3.85 1.9018 2 6 0 47.95 18.78 1.8973 3 3 1 50.24 1.43 1.8161 4 0 1 51.76 1.68 1.7661 2 5 1 51.78 7.36 1.7655 5 2 0 51.91 2.00 1.7613 3 4 1 52.04 1.84 1.7573 1 7 0 52.46 7.48 1.7443 4 2 1 53.05 2.74 1.7263 3 6 0 54.70 9.32 1.6779 1 6 1 57.61 3.12 1.6000 2 6 1 58.77 28.14 1.5712 4 4 1 58.96 6.43 1.5665 0 8 0 59.90 2.06 1.5443 1 8 0 61.12 17.68 1.5162 5 2 1 61.35 20.05 1.5111 1 7 1 62.26 7.46 1.4912 3 6 1 62.63 2.60 1.4832 5 5 0 62.79 20.08 1.4799 0 0 2 63.57 12.73 1.4636 5 3 1 65.61 4.60 1.4229 1 2 2 67.67 3.78 1.3845 0 8 1 67.89 1.14 1.3807 5 6 0 68.08 12.38 1.3772 6 4 0 68.54 2.72 1.3691 1 8 1 68.98 2.40 1.3615 6 0 1 71.11 4.70 1.3258 2 8 1 72.23 1.72 1.3080 6 5 0 72.51 2.62 1.3037 3 2 2 73.09 3.68 1.2947 4 8 0 73.64 2.95 1.2863 7 2 0 73.74 13.72 1.2849 2 4 2 75.89 1.01 1.2537 7 3 0 76.07 1.44 1.2512 5 6 1 76.25 2.07 1.2487 6 4 1 76.55 1.78 1.2445 4 0 2 77.77 3.31 1.2281 2 5 2 80.17 3.70 1.1972 1 6 2 80.29 1.08 1.1957 7 1 1 81.07 1.76 1.1862 4 8 1 82.61 1.15 1.1679 2 6 2 83.29 1.54 1.1601 3 10 0 84.19 5.05 1.1500 8 0 0 85.65 2.55 1.1341 5 2 2 86.65 1.14 1.1236 3 6 2 88.94 3.49 1.1004 4 10 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.