Ivsite
Catti M, Ferraris G, Ivaldi G
Acta Crystallographica B35 (1979) 525-529
A very short, and asymmetrical, hydrogen bond in the structure of Na3H(SO4)2
and S-OH vs O-H...O correlation
Locality: synthetic
_database_code_amcsd 0020240
CELL PARAMETERS: 8.6480 9.6480 9.1430 90.000 108.770 90.000
SPACE GROUP: P2_1/c
X-RAY WAVELENGTH: 1.541838
Cell Volume: 722.284
Density (g/cm3): 2.410
MAX. ABS. INTENSITY / VOLUME**2: 7.226934088
RIR: 0.976
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
10.80 14.94 8.1881 1 0 0 2
13.74 9.51 6.4433 0 1 1 4
14.19 7.17 6.2429 1 1 0 4
18.39 17.83 4.8240 0 2 0 2
19.88 2.71 4.4662 -1 0 2 2
21.08 12.34 4.2139 0 2 1 4
22.16 52.95 4.0112 -1 2 1 4
22.51 100.00 3.9492 0 1 2 4
23.61 72.55 3.7688 2 1 0 4
24.66 27.49 3.6103 -2 0 2 2
25.24 1.65 3.5287 1 2 1 4
26.20 10.65 3.4011 1 0 2 2
27.21 1.80 3.2773 -1 2 2 4
27.81 20.46 3.2076 1 1 2 4
29.63 8.57 3.0147 0 3 1 4
30.78 22.55 2.9047 -1 1 3 4
30.94 50.12 2.8904 -2 2 2 4
32.20 1.86 2.7797 1 2 2 4
32.42 15.86 2.7620 -3 1 1 4
32.68 10.64 2.7406 -3 0 2 2
32.79 71.39 2.7315 1 3 1 4
32.80 1.13 2.7304 2 2 1 4
34.01 8.97 2.6363 -3 1 2 4
34.14 2.61 2.6263 3 1 0 4
34.67 17.96 2.5876 2 0 2 2
34.75 2.13 2.5814 0 3 2 4
36.87 1.22 2.4379 -2 2 3 4
37.28 7.19 2.4120 0 4 0 2
37.75 2.62 2.3829 -3 2 2 4
38.76 5.42 2.3235 0 4 1 4
39.04 1.03 2.3072 2 3 1 4
39.39 1.75 2.2877 -1 4 1 4
40.88 9.86 2.2074 1 2 3 4
41.51 7.05 2.1756 -2 1 4 4
41.74 2.26 2.1642 0 0 4 2
41.95 1.76 2.1537 -3 2 3 4
42.17 1.76 2.1428 3 2 1 4
43.04 8.22 2.1016 -4 1 1 4
43.07 1.56 2.1001 -2 4 1 4
43.49 1.25 2.0810 3 3 0 4
43.90 2.99 2.0625 -1 2 4 4
44.25 1.89 2.0470 4 0 0 2
45.21 10.84 2.0056 -2 4 2 4
45.96 19.18 1.9746 0 2 4 4
46.17 1.78 1.9663 -4 2 1 4
47.89 4.94 1.8993 2 2 3 4
48.30 16.24 1.8844 4 2 0 4
48.95 1.53 1.8608 -1 3 4 4
50.40 3.24 1.8106 -3 4 2 4
50.56 10.24 1.8051 -4 0 4 2
51.04 4.59 1.7892 -4 3 1 4
51.12 3.46 1.7868 -2 1 5 4
51.37 1.35 1.7787 -4 3 2 4
51.82 3.30 1.7643 2 4 2 4
51.88 1.68 1.7624 0 5 2 4
52.42 1.37 1.7454 2 5 0 4
52.65 3.38 1.7384 2 3 3 4
53.04 1.37 1.7265 -5 0 2 2
53.04 1.21 1.7265 -3 3 4 4
53.79 1.09 1.7041 0 1 5 4
53.89 1.56 1.7014 -2 2 5 4
53.95 2.75 1.6995 -5 1 2 4
54.00 3.35 1.6981 3 1 3 4
54.69 1.85 1.6783 1 5 2 4
56.17 1.62 1.6376 5 0 0 2
56.37 1.55 1.6321 4 1 2 4
56.45 6.43 1.6301 -1 5 3 4
56.47 1.51 1.6296 0 2 5 4
57.19 1.95 1.6108 0 4 4 4
57.30 9.60 1.6080 0 6 0 2
57.45 1.69 1.6040 0 5 3 4
57.47 4.59 1.6035 -3 5 1 4
58.73 1.18 1.5720 1 1 5 4
58.75 3.40 1.5717 -5 0 4 2
58.85 1.62 1.5692 2 4 3 4
59.20 2.64 1.5607 4 4 0 4
59.21 1.84 1.5604 -3 4 4 4
59.60 1.67 1.5513 -5 1 4 4
60.60 3.93 1.5279 -3 3 5 4
60.82 5.13 1.5230 -2 0 6 2
60.95 1.38 1.5202 3 3 3 4
61.69 4.00 1.5035 5 1 1 4
61.70 1.32 1.5033 2 3 4 4
62.55 3.23 1.4850 -5 3 3 4
64.05 1.77 1.4537 1 6 2 4
64.67 2.54 1.4413 -6 0 2 2
65.40 1.59 1.4269 0 1 6 4
68.73 4.96 1.3658 2 6 2 4
69.26 1.20 1.3567 -6 1 4 4
69.57 1.73 1.3512 6 1 0 4
69.67 2.72 1.3496 1 6 3 4
70.50 2.28 1.3357 1 1 6 4
70.58 1.18 1.3344 3 6 1 4
71.89 1.65 1.3133 0 7 2 4
73.15 2.40 1.2938 4 0 4 2
73.35 1.13 1.2907 0 6 4 4
77.73 1.35 1.2286 1 5 5 4
79.16 1.10 1.2099 -2 3 7 4
79.78 1.16 1.2021 2 2 6 4
79.89 1.27 1.2007 -4 6 4 4
80.34 2.16 1.1951 5 5 1 4
80.46 1.19 1.1936 -1 3 7 4
83.24 1.80 1.1607 6 2 2 4
83.81 1.78 1.1543 0 3 7 4
84.28 1.23 1.1490 -7 1 5 4
84.75 2.02 1.1439 -2 8 2 4
85.64 1.93 1.1342 -7 3 1 4
88.40 2.62 1.1058 -2 6 6 4
================================================================================
XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.