Jonesite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070735 Krivovichev S V, Armbruster T American Mineralogist 89 (2004) 314-318 The crystal structure of jonesite, Ba2(K,Na)[Ti2(Si5Al)O18(H2O)](H2O)n: A first example of titanosilicate with porous double layers CELL PARAMETERS: 10.6120 25.8900 8.6930 90.000 127.637 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Ba 0.49799 0.51759 0.24430 1.000 0.953 Ba 0.00154 0.47576 -0.24868 1.000 1.144 K 0.28220 0.25000 -0.25100 0.700 3.869 Na 0.28220 0.25000 -0.25100 0.300 3.869 K 0.71460 0.25000 0.74720 0.500 2.132 Na 0.71460 0.25000 0.74720 0.100 2.132 K 0.78840 0.25000 0.72940 0.400 11.607 Ti 0.26820 0.57478 -0.21230 1.000 0.955 Ti 0.26040 0.43091 0.27520 1.000 1.011 Si 0.87670 0.60395 0.48440 1.000 0.845 Si 0.34690 0.38986 -0.02790 1.000 1.153 Si -0.12480 0.38956 -0.02890 1.000 0.671 Si 0.63920 0.39499 0.51510 1.000 0.869 Si 0.39780 0.31321 0.25220 0.395 1.003 Al 0.39780 0.31321 0.25220 0.395 1.003 Si 0.10750 0.31288 0.26180 0.395 0.647 Al 0.10750 0.31288 0.26180 0.395 0.647 Si 0.60850 0.31150 0.25160 0.105 0.790 Al 0.60850 0.31150 0.25160 0.105 0.790 Si -0.11060 0.31300 0.22630 0.105 0.790 Al -0.11060 0.31300 0.22630 0.105 0.790 O 0.03890 0.57080 0.58860 1.000 1.500 O 0.70160 0.42750 0.41290 1.000 1.342 O 0.19380 0.39240 -0.25840 1.000 1.461 O 0.79710 0.38960 0.74230 1.000 1.658 O 0.29280 0.42470 0.07670 1.000 1.105 O 0.26390 0.33820 0.27540 0.750 1.611 Wa 0.26390 0.33820 0.27540 0.250 1.611 Wa 0.76840 0.33460 0.28530 0.790 2.211 O 0.73750 0.33500 0.21190 0.210 0.790 O 0.57820 0.33770 0.42790 0.790 0.474 O 0.63260 0.33060 0.43960 0.210 0.790 O 0.91230 0.66230 0.56680 1.000 2.053 O 0.02650 0.42740 0.07670 1.000 1.287 O 0.28740 0.50990 -0.17010 1.000 1.674 O 0.50230 0.40840 0.00880 1.000 1.658 O -0.24660 0.40810 0.00790 1.000 2.606 O 0.35210 0.32860 0.03570 0.790 1.421 O 0.43390 0.33490 0.05310 0.210 0.790 O -0.06030 0.32960 0.04290 0.790 0.869 O -0.09700 0.33520 0.06160 0.210 0.790 O 0.49290 0.42390 0.48390 1.000 1.587 O 0.75850 0.57390 0.51140 1.000 1.816 O 0.25680 0.49700 0.27430 1.000 2.195 O 0.40740 0.25000 0.27960 0.790 1.026 O 0.57270 0.25000 0.19930 0.210 0.790 O 0.11470 0.25000 0.28680 0.790 1.816 O -0.09810 0.25000 0.26550 0.210 0.790 Wa 0.49200 0.32470 -0.25700 0.720 3.395 Wa 0.50110 0.25000 -0.24720 0.260 3.158 Wa 0.62660 0.25000 0.04200 0.400 3.158 Wa 0.95700 0.28200 0.70190 0.280 3.158 Wa 0.72560 0.25000 -0.00680 0.360 5.211 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 23 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 71.21296494 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.83 100.00 12.9450 0 2 0 13.31 2.49 6.6528 0 1 1 17.06 1.55 5.1980 -2 1 1 19.64 1.88 4.5200 -2 3 1 21.47 3.21 4.1381 0 5 1 22.24 4.28 3.9978 -2 2 2 22.24 4.70 3.9965 2 2 0 24.01 9.92 3.7058 -2 5 1 25.26 7.72 3.5251 -2 4 2 25.27 7.04 3.5243 2 4 0 25.89 5.47 3.4420 0 0 2 26.80 3.10 3.3264 0 2 2 29.39 13.05 3.0390 0 4 2 29.44 11.16 3.0342 -2 7 1 29.67 6.96 3.0109 -2 6 2 29.68 7.23 3.0103 2 6 0 31.16 2.10 2.8703 -2 1 3 31.17 2.04 2.8694 2 1 1 32.70 5.87 2.7388 -2 3 3 32.71 6.00 2.7380 2 3 1 33.30 4.28 2.6908 0 6 2 33.77 8.40 2.6542 0 9 1 33.79 5.92 2.6530 -4 0 2 34.51 3.86 2.5990 -4 2 2 35.50 1.85 2.5289 -2 9 1 39.59 1.81 2.2763 -2 7 3 39.60 1.89 2.2759 2 7 1 39.89 1.81 2.2600 -4 6 2 40.51 5.95 2.2271 0 11 1 41.87 1.36 2.1575 0 12 0 43.04 1.62 2.1016 -4 0 4 43.05 1.70 2.1009 4 0 0 43.53 1.37 2.0791 -2 2 4 43.54 1.41 2.0785 2 2 2 43.63 3.53 2.0745 -4 2 4 43.65 3.73 2.0738 4 2 0 44.14 1.47 2.0517 -4 8 2 45.27 1.28 2.0030 -2 4 4 45.28 1.37 2.0025 2 4 2 45.37 1.96 1.9989 -4 4 4 45.39 1.90 1.9983 4 4 0 47.53 1.45 1.9131 0 13 1 48.51 1.13 1.8765 -4 9 3 48.52 1.15 1.8763 -4 9 1 50.90 1.50 1.7939 0 9 3 53.22 2.69 1.7210 0 0 4 53.74 1.64 1.7058 -4 11 3 53.74 1.72 1.7056 -4 11 1 56.03 1.94 1.6413 -2 15 1 56.10 1.09 1.6395 -2 13 3 56.10 1.13 1.6394 2 13 1 57.78 1.31 1.5956 -6 7 3 62.00 1.07 1.4968 2 7 3 63.56 1.06 1.4638 -2 17 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.