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yongqzhou(½ð±Ò+5): 2011-03-22 08:59:31
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ICSD No. 419045 »¯Ñ§Ê½£ºNaBH4¡¤2H2O Crystal Information Title Sodium Tetrahydridoborate Dihydrate Formula Na (B H4) (H2 O)2 Comments Structure and properties of Na (B H4) * 2 H2O and Na (B H4) Asymmetric Unit Asymmetric Unit: 12 atoms Unit Cell: 96 atoms index label type x y z sof utype uiso 0 Na1 Na1+ 0.6718 0.0489 0.5114 1.0000 1 0.0135 1 O1 O2- 0.4899 0.1434 0.3995 1.0000 1 0.0143 2 H1 H 0.5052 0.1090 0.3383 1.0000 1 0.0290 3 H2 H 0.4795 0.2520 0.3957 1.0000 1 0.0450 4 O2 O2- 0.6940 -0.2446 0.3951 1.0000 1 0.0159 5 H3 H 0.7252 -0.2310 0.3383 1.0000 1 0.0330 6 H4 H 0.6273 -0.2910 0.3842 1.0000 1 0.0300 7 B1 B 0.8871 -0.0985 0.6498 1.0000 1 0.0148 8 H5 H1- 0.8872 -0.0818 0.5575 1.0000 1 0.0260 9 H6 H1- 0.8013 -0.0260 0.6885 1.0000 1 0.0380 10 H7 H1- 0.9781 -0.0240 0.6816 1.0000 1 0.0340 11 H8 H1- 0.8908 -0.2530 0.6759 1.0000 1 0.0390 Cell Parameters a b c a b g 10.287 6.8759 12.0651 90 90 90 Formula Units: 8 Symmetry Hall Symbol -P 2ac 2ab Equivalent Positions 8 HM Symbol P b c a HM Number 61 Setting Standard Centrosymmetric Yes Lattice Type P Point Group mmm Laue Class mmm |
2Â¥2011-03-21 18:44:08
yongqzhou(½ð±Ò+5): 2011-03-22 08:59:36
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ICSD No. 419041 »¯Ñ§Ê½£º NaBH4¡¤2H2O Crystal Information Title Sodium Tetrahydridoborate Dihydrate Formula Na (B H4) (H2 O)2 Comments Structure and properties of Na (B H4) * 2 H2O and Na (B H4) Asymmetric Unit Asymmetric Unit: 12 atoms Unit Cell: 96 atoms index label type x y z sof utype uiso 0 Na1 Na1+ 0.6715 0.0489 0.5122 1.0000 1 0.0205 1 O1 O2- 0.4908 0.1432 0.3996 1.0000 1 0.0210 2 H1 H 0.5053 0.1130 0.3359 1.0000 1 0.0380 3 H2 H 0.4794 0.2520 0.3927 1.0000 1 0.0390 4 O2 O2- 0.6943 -0.2454 0.3960 1.0000 1 0.0237 5 H3 H 0.7249 -0.2300 0.3360 1.0000 1 0.0500 6 H4 H 0.6280 -0.2830 0.3807 1.0000 1 0.0440 7 B1 B 0.8865 -0.0987 0.6501 1.0000 1 0.0206 8 H5 H1- 0.8863 -0.0833 0.5580 1.0000 1 0.0380 9 H6 H1- 0.8031 -0.0350 0.6873 1.0000 1 0.0580 10 H7 H1- 0.9739 -0.0240 0.6816 1.0000 1 0.0430 11 H8 H1- 0.8960 -0.2500 0.6766 1.0000 1 0.0580 Cell Parameters a b c a b g 10.339 6.8894 12.1434 90 90 90 Formula Units: 8 Symmetry Hall Symbol -P 2ac 2ab Equivalent Positions 8 HM Symbol P b c a HM Number 61 Setting Standard Centrosymmetric Yes Lattice Type P Point Group mmm Laue Class mmm |
3Â¥2011-03-21 18:45:07
yongqzhou(½ð±Ò+5): 2011-03-22 08:59:41
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ICSD No. 419039 »¯Ñ§Ê½£º NaBH4 Crystal Information Title Sodium Tetrahydridoborate Formula Na (B H4) Comments Structure and properties of Na (B H4) * 2 H2O and Na (B H4) Asymmetric Unit Asymmetric Unit: 3 atoms Unit Cell: 40 atoms index label type x y z sof utype uiso 0 Na1 Na1+ 0.0000 0.0000 0.0000 1.0000 1 0.0315 1 B1 B 0.0000 -0.5000 0.0000 1.0000 1 0.0254 2 H1 H1- -0.1030 -0.3970 0.1030 0.5000 1 0.0530 Cell Parameters a b c a b g 6.1308 6.1308 6.1308 90 90 90 Formula Units: 4 Symmetry Hall Symbol -F 4 2 3 Equivalent Positions 48 HM Symbol F m -3 m HM Number 225 Setting Standard Centrosymmetric Yes Lattice Type F Point Group m-3m Laue Class m-3m |
4Â¥2011-03-21 18:46:23














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