Diaoyudaoite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130023 Edstrom K, Thomas J O, Farrington G C Acta Crystallographica B47 (1991) 635-643 Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+ beta-alumina Locality: synthetic Sample: y = 0 Note: anisoB's from ICSD _database_code_amcsd 0009848 CELL PARAMETERS: 5.6163 5.6163 22.6260 90.000 90.000 120.000 SPACE GROUP: P6_3/mmc ATOM X Y Z OCCUPANCY ISO(B) Na 0.66667 0.33333 0.25000 0.723 8.770 Na 0.89702 -0.89702 0.25000 0.166 13.203 Al -0.16798 -0.33596 0.10610 0.963 0.387 Al 0.33333 0.66667 0.02482 1.000 0.300 Al 0.33333 0.66667 0.17576 1.000 0.482 Al 0.00000 0.00000 0.00000 1.000 0.340 Al -0.16045 -0.32090 0.17523 0.037 0.387 O 0.15712 0.31424 0.04998 1.000 0.403 O 0.50305 0.49695 0.14633 1.000 0.395 O 0.66667 0.33333 0.05525 1.000 0.411 O 0.00000 0.00000 0.14219 1.000 0.371 O 0.33333 0.66667 0.25000 1.000 4.239 O 0.83333 0.16667 0.25000 0.037 0.237 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 4 +/- 20 MAX. ABS. INTENSITY / VOLUME**2: 22.20161329 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.81 100.00 11.3130 0 0 2 15.67 26.98 5.6565 0 0 4 18.66 1.47 4.7552 1 0 1 19.87 9.55 4.4684 1 0 2 21.74 5.41 4.0876 1 0 3 29.98 1.05 2.9802 1 0 6 31.64 1.81 2.8282 0 0 8 31.87 10.06 2.8082 1 1 0 33.28 25.51 2.6920 1 0 7 35.70 18.00 2.5153 1 1 4 36.76 2.46 2.4449 1 0 8 36.96 1.69 2.4319 2 0 0 37.18 12.10 2.4180 2 0 1 37.84 4.75 2.3776 2 0 2 38.91 1.32 2.3146 2 0 3 39.84 1.64 2.2626 0 0 10 40.03 9.67 2.2523 1 1 6 40.37 2.94 2.2342 2 0 4 40.39 1.45 2.2333 1 0 9 42.19 12.21 2.1422 2 0 5 44.15 1.66 2.0515 1 0 10 44.32 14.66 2.0438 2 0 6 46.74 8.51 1.9433 2 0 7 49.43 4.15 1.8440 2 0 8 55.47 2.41 1.6565 2 0 10 56.13 1.19 1.6387 1 0 13 56.78 1.29 1.6213 3 0 0 56.98 1.12 1.6161 0 0 14 57.69 10.38 1.5980 2 1 7 58.80 7.73 1.5705 2 0 11 59.01 1.35 1.5654 1 1 12 59.29 3.10 1.5585 3 0 4 60.02 1.94 1.5414 2 1 8 62.34 3.09 1.4895 3 0 6 62.60 1.01 1.4839 2 1 9 65.41 1.88 1.4268 2 1 10 66.01 12.21 1.4153 2 0 13 66.60 22.21 1.4041 2 2 0 67.18 2.34 1.3934 2 2 2 68.90 2.61 1.3627 2 2 4 69.88 9.97 1.3460 2 0 14 76.52 3.59 1.2449 3 1 7 78.83 1.30 1.2142 4 0 1 83.54 1.20 1.1573 4 0 6 87.32 1.25 1.1167 2 0 18 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.