Donnayite-(Y) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110164 Tjy C T L, Pobedimskaya E A, Nadezhina T N, Khomyakov A P Moscow University Geology Bulletin 47 (1992) 60-70 Polymorphism of donnayite (Na,TR)Sr(CO3)2*H2O Locality: Khibiny alkaline massif _database_code_amcsd 0018481 CELL PARAMETERS: 9.0190 8.9920 6.7590 116.440 102.850 60.060 SPACE GROUP: P1 ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 0.00000 0.00000 0.310 0.810 Na 0.32320 0.33460 -0.00660 0.310 0.860 Na 0.66300 0.66300 -0.00600 0.310 1.000 Y 0.00000 0.00000 0.00000 0.260 0.810 Y 0.32320 0.33460 -0.00660 0.260 0.860 Y 0.66300 0.66300 -0.00600 0.260 1.000 Ce 0.00000 0.00000 0.00000 0.200 0.810 Ce 0.32320 0.33460 -0.00660 0.200 0.860 Ce 0.66300 0.66300 -0.00600 0.200 1.000 La 0.00000 0.00000 0.00000 0.100 0.810 La 0.32320 0.33460 -0.00660 0.100 0.860 La 0.66300 0.66300 -0.00600 0.100 1.000 Nd 0.00000 0.00000 0.00000 0.050 0.810 Nd 0.32320 0.33460 -0.00660 0.050 0.860 Nd 0.66300 0.66300 -0.00600 0.050 1.000 Dy 0.00000 0.00000 0.00000 0.030 0.810 Dy 0.32320 0.33460 -0.00660 0.030 0.860 Dy 0.66300 0.66300 -0.00600 0.030 1.000 Gd 0.00000 0.00000 0.00000 0.020 0.810 Gd 0.32320 0.33460 -0.00660 0.020 0.860 Gd 0.66300 0.66300 -0.00600 0.020 1.000 Pr 0.00000 0.00000 0.00000 0.010 0.810 Pr 0.32320 0.33460 -0.00660 0.010 0.860 Pr 0.66300 0.66300 -0.00600 0.010 1.000 Er 0.00000 0.00000 0.00000 0.010 0.810 Er 0.32320 0.33460 -0.00660 0.010 0.860 Er 0.66300 0.66300 -0.00600 0.010 1.000 Yb 0.00000 0.00000 0.00000 0.010 0.810 Yb 0.32320 0.33460 -0.00660 0.010 0.860 Yb 0.66300 0.66300 -0.00600 0.010 1.000 Sr 0.66080 0.46270 0.37710 0.730 1.000 Sr -0.00860 0.79110 0.37100 0.730 1.000 Sr 0.32770 0.12500 0.37690 0.730 1.000 Ca 0.66080 0.46270 0.37710 0.150 1.000 Ca -0.00860 0.79110 0.37100 0.150 1.000 Ca 0.32770 0.12500 0.37690 0.150 1.000 Na 0.66080 0.46270 0.37710 0.090 1.000 Na -0.00860 0.79110 0.37100 0.090 1.000 Na 0.32770 0.12500 0.37690 0.090 1.000 Ba 0.66080 0.46270 0.37710 0.030 1.000 Ba -0.00860 0.79110 0.37100 0.030 1.000 Ba 0.32770 0.12500 0.37690 0.030 1.000 C -0.00300 0.41700 0.24600 1.000 0.200 C 0.66600 0.07200 0.25300 1.000 1.100 C 0.32600 0.77900 0.26900 1.000 1.700 C 0.55600 0.37800 0.78200 1.000 2.800 C 0.43700 0.93100 0.79500 1.000 2.600 C -0.00100 0.48700 0.78500 1.000 2.200 O -0.00100 0.28100 0.28800 1.000 2.000 O 0.15000 0.42400 0.28400 1.000 1.400 O 0.84600 0.55600 0.23400 1.000 1.200 O 0.67700 0.93200 0.23100 1.000 1.500 O 0.80600 0.08000 0.23600 1.000 0.300 O 0.52500 0.22800 0.26200 1.000 0.800 O 0.32400 0.61400 0.25100 1.000 0.200 O 0.46800 0.75800 0.25400 1.000 1.500 O 0.19600 0.90600 0.26200 1.000 2.700 O 0.51400 0.23900 0.71300 1.000 3.300 O 0.50800 0.52500 0.72100 1.000 2.700 O 0.66700 0.37400 0.96300 1.000 1.800 O 0.33400 0.05700 0.71200 1.000 4.100 O 0.61200 0.77700 0.71100 1.000 2.800 O 0.38700 0.93300 0.96000 1.000 2.200 O 0.87400 0.41400 0.71000 1.000 2.400 O 0.14200 0.42900 0.70900 1.000 3.000 O 0.93600 0.66000 0.95700 1.000 2.100 Wa 0.15200 0.70100 0.70100 1.000 2.900 Wa 0.03700 0.06600 0.71200 1.000 3.200 Wa 0.78600 0.95200 0.71000 1.000 2.900 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 6 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 10.22978585 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.36 2.08 7.1592 1 1 0 14.64 67.72 6.0520 0 0 1 14.97 1.69 5.9174 0 -1 1 18.54 1.16 4.7856 -1 0 1 20.30 87.06 4.3753 2 1 0 20.31 87.51 4.3732 -1 1 0 20.34 88.17 4.3662 -1 -2 1 22.00 27.01 4.0406 -2 -1 1 22.01 23.18 4.0380 1 -1 1 22.08 23.91 4.0257 1 2 0 22.76 1.15 3.9077 2 0 0 23.33 3.68 3.8129 -2 -2 1 23.34 1.13 3.8106 0 -2 1 24.88 3.41 3.5781 0 2 0 27.17 2.42 3.2825 2 0 1 27.90 36.35 3.1975 -1 -2 2 27.91 38.68 3.1972 2 1 1 27.91 38.41 3.1968 -1 1 1 29.52 18.11 3.0260 0 0 2 30.19 1.16 2.9600 -2 -2 2 30.36 2.50 2.9441 -2 -3 1 30.67 3.28 2.9147 3 1 0 30.68 1.49 2.9137 -2 1 0 30.72 3.34 2.9108 1 -2 1 31.62 100.00 2.8299 -2 -1 2 31.63 93.14 2.8287 1 -1 2 31.71 92.60 2.8221 1 2 1 31.86 3.47 2.8092 -3 -1 1 31.87 1.64 2.8078 2 -1 1 31.91 2.45 2.8047 3 2 0 33.83 1.26 2.6495 -2 -3 2 33.84 1.57 2.6489 -1 -3 2 33.89 1.71 2.6453 2 3 0 33.89 1.32 2.6449 1 3 0 34.43 54.47 2.6051 3 0 0 34.51 52.98 2.5989 -3 -3 1 34.53 53.01 2.5973 0 -3 1 36.31 1.81 2.4743 -2 1 1 36.31 1.59 2.4738 1 -2 2 37.59 9.59 2.3931 -3 0 1 37.59 12.16 2.3927 3 0 1 37.64 10.57 2.3896 -3 -3 2 37.66 11.58 2.3882 0 -3 2 37.69 11.64 2.3864 3 3 0 37.71 10.99 2.3854 0 3 0 39.38 1.41 2.2882 3 2 1 40.10 3.70 2.2486 -1 -2 3 40.13 4.20 2.2472 -1 1 2 40.13 3.30 2.2472 2 1 2 40.30 27.51 2.2379 -4 -2 1 40.33 28.21 2.2365 2 -2 1 40.44 29.10 2.2304 -2 -4 1 41.27 1.04 2.1876 4 2 0 41.98 1.17 2.1520 4 1 0 42.12 1.01 2.1451 -3 -4 1 42.89 1.07 2.1086 -4 -1 1 44.68 8.43 2.0282 -2 -1 3 44.69 8.44 2.0277 1 -1 3 44.77 8.31 2.0244 1 2 2 44.86 28.36 2.0203 -4 -2 2 44.89 30.76 2.0190 2 -2 2 44.93 34.38 2.0173 0 0 3 45.04 30.74 2.0129 2 4 0 45.96 20.34 1.9745 -3 0 2 45.97 18.89 1.9741 3 0 2 45.99 19.79 1.9734 -3 -3 3 46.01 20.46 1.9725 0 -3 3 46.08 19.44 1.9697 3 3 1 46.09 20.16 1.9693 0 3 1 46.62 1.11 1.9481 -2 1 2 47.49 32.16 1.9145 4 2 1 47.50 31.39 1.9140 -2 2 1 47.53 31.91 1.9131 -2 -4 3 54.01 9.81 1.6979 5 1 0 54.02 11.94 1.6975 -4 1 0 54.11 10.48 1.6948 -5 -4 1 54.15 10.76 1.6937 1 -4 1 54.17 10.85 1.6932 -4 -5 2 54.19 10.92 1.6925 -1 -5 2 54.46 15.15 1.6847 -1 -2 4 54.50 14.19 1.6836 -1 1 3 54.51 14.58 1.6835 2 1 3 54.76 2.10 1.6763 -5 -1 1 54.78 1.48 1.6758 4 -1 1 54.85 2.22 1.6739 -5 -4 2 54.89 1.46 1.6727 1 -4 2 54.96 1.24 1.6707 -4 -5 1 54.98 1.87 1.6700 -1 -5 1 57.66 3.65 1.5987 -2 -4 4 57.67 4.03 1.5986 4 2 2 57.67 3.43 1.5984 -2 2 2 57.76 6.49 1.5962 5 1 1 57.77 6.05 1.5960 -4 1 1 57.80 8.91 1.5952 -3 0 3 57.81 8.63 1.5950 -3 -3 4 57.81 8.93 1.5948 3 0 3 57.83 8.72 1.5945 0 -3 4 57.87 6.65 1.5933 -4 -5 3 57.88 6.18 1.5932 5 4 0 57.90 5.86 1.5927 -1 -5 3 57.91 6.31 1.5924 -1 4 0 57.92 8.97 1.5921 3 3 2 57.93 8.89 1.5920 0 3 2 59.63 4.80 1.5506 -2 -1 4 59.64 4.75 1.5503 1 -1 4 59.72 4.89 1.5484 1 2 3 59.91 8.15 1.5440 -5 -1 2 59.93 7.36 1.5435 4 -1 2 59.97 8.05 1.5425 -5 -4 3 60.02 8.16 1.5415 1 -4 3 60.13 7.73 1.5387 4 5 0 60.15 7.21 1.5383 1 5 0 61.26 3.18 1.5130 0 0 4 61.71 9.14 1.5032 -6 -3 1 61.75 8.44 1.5023 3 -3 1 61.92 8.33 1.4987 -3 -6 2 63.82 1.90 1.4584 6 3 0 63.85 1.34 1.4577 -3 3 0 63.97 1.51 1.4554 -3 -6 3 66.03 4.14 1.4150 -4 -2 4 66.06 3.93 1.4144 2 -2 4 66.23 3.96 1.4111 2 4 2 68.84 1.33 1.3638 -5 -1 3 68.87 1.73 1.3633 4 -1 3 68.89 1.47 1.3630 -5 -4 4 68.93 1.61 1.3622 1 -4 4 69.09 1.42 1.3595 4 5 1 69.11 1.51 1.3592 1 5 1 69.83 5.02 1.3469 -6 -3 3 69.88 4.42 1.3460 3 -3 3 69.91 2.30 1.3456 6 3 1 69.94 3.05 1.3451 -3 3 1 70.00 3.10 1.3441 -3 -6 4 70.13 4.80 1.3419 3 6 0 70.57 1.62 1.3345 -1 -2 5 70.62 1.61 1.3337 -1 1 4 70.63 1.58 1.3336 2 1 4 70.79 1.03 1.3310 -2 2 3 72.58 8.53 1.3026 6 0 0 72.78 8.57 1.2994 -6 -6 2 72.83 8.78 1.2987 0 -6 2 74.52 1.26 1.2733 6 0 1 74.74 1.10 1.2702 0 -6 3 74.75 1.10 1.2700 -6 -6 1 74.79 1.03 1.2693 0 -6 1 76.27 2.44 1.2484 -7 -2 1 76.30 2.34 1.2480 5 -2 1 76.38 2.60 1.2469 -7 -5 2 76.39 4.81 1.2467 -2 -1 5 76.40 4.89 1.2466 1 -1 5 76.44 2.24 1.2460 2 -5 2 76.49 4.88 1.2454 1 2 4 76.68 5.42 1.2428 -4 1 3 76.69 5.04 1.2427 5 1 3 76.71 5.09 1.2423 -4 -5 5 76.74 5.19 1.2419 -1 -5 5 76.82 5.20 1.2409 5 4 2 76.84 5.22 1.2406 -1 4 2 79.12 2.52 1.2104 0 0 5 79.42 2.36 1.2066 -7 -2 2 79.47 2.55 1.2060 5 -2 2 79.47 3.68 1.2060 -6 -3 4 79.52 2.21 1.2054 -7 -5 3 79.52 3.90 1.2054 3 -3 4 79.58 3.12 1.2047 6 3 2 79.59 2.64 1.2045 2 -5 3 79.60 3.04 1.2044 -3 3 2 79.61 3.07 1.2042 -3 -6 5 79.80 3.87 1.2019 3 6 1 80.23 1.22 1.1965 -6 0 2 80.24 1.14 1.1963 6 0 2 80.37 1.13 1.1948 -6 -6 4 80.42 1.11 1.1941 0 -6 4 80.50 1.21 1.1932 6 6 0 80.54 1.23 1.1927 0 6 0 81.05 2.53 1.1864 -5 -1 4 81.08 2.49 1.1861 -5 -4 5 81.09 2.22 1.1860 4 -1 4 81.13 2.25 1.1855 1 -4 5 81.32 2.08 1.1832 4 5 2 81.33 2.45 1.1830 1 5 2 81.35 3.88 1.1828 7 2 1 81.37 3.85 1.1826 -5 2 1 81.49 3.55 1.1811 7 5 0 81.54 3.90 1.1805 -2 5 0 86.56 2.14 1.1245 4 -4 1 86.65 2.67 1.1236 -2 2 4 86.65 2.67 1.1236 4 2 4 88.97 1.08 1.1002 -1 1 5 89.21 3.07 1.0978 -3 0 5 89.23 2.93 1.0976 3 0 5 89.35 2.90 1.0965 3 3 4 89.35 2.97 1.0964 0 3 4 89.57 2.37 1.0944 -6 0 3 89.59 2.65 1.0942 6 0 3 89.68 2.46 1.0933 -6 -6 5 89.68 3.01 1.0933 -4 4 0 89.73 2.53 1.0928 0 -6 5 89.87 2.69 1.0915 6 6 1 89.90 2.54 1.0912 0 6 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.