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【求助】有CSD的朋友帮我查一下CdB2O4的晶体结构。
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有CSD的朋友帮我查一下CdB2O4的晶体结构。 请把CIF文件发到我的邮箱里吧:yygoodboy@yahoo.com.cn 万分感谢!! |
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nash603(金币+2):谢谢帮忙! 2010-11-03 18:44:43
yygoodboy(金币+4): 2010-11-03 21:11:47
nash603(金币+2):谢谢帮忙! 2010-11-03 18:44:43
yygoodboy(金币+4): 2010-11-03 21:11:47
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data_419180-ICSD _database_code_ICSD 419180 _audit_creation_date 2009-02-01 _chemical_name_systematic 'Cadmium diborate - HP' _chemical_formula_structural 'Cd (B2 O4)' _chemical_formula_sum 'B2 Cd1 O4' _publ_section_title 'B2 Cd1 O4' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Chemistry - A European Journal' 2008 14 6149 6154 CEUJED loop_ _publ_author_name Knyrim, J.S.;Emme, H.;Doeblinger, M.;Oeckler, O.;Weil, M.;Huppertz, H. _cell_length_a 8.8521(16) _cell_length_b 8.8521(16) _cell_length_c 7.1672(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 486.3702 _cell_formula_units_Z 8.000 _symmetry_space_group_name_H-M 'P 63' _symmetry_Int_Tables_number 173 _refine_ls_R_factor_all 0.0163 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x-y, x, z+1/2' 2 'y, -x+y, z+1/2' 3 '-x, -y, z+1/2' 4 '-x+y, -x, z' 5 '-y, x-y, z' 6 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Cd2+ 2. B3+ 3. O2- -2. loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy Cd1 Cd2+ 6 c 0.48061(3) 0.957290(13) 0.542041(18) 0.00703(2) 1 Cd2 Cd2+ 2 a 0.0000 0.0000 0.56427(2) 0.00740(3) 1 B1 B3+ 2 b 0.6667 0.3333 0.7548(5) 0.0047(4) 1 B2 B3+ 2 b 0.6667 0.3333 0.3653(4) 0.0042(4) 1 B3 B3+ 6 c 0.3273(2) 0.1522(4) 0.7318(3) 0.0045(4) 1 B4 B3+ 6 c 0.1514(4) 0.8227(4) 0.8454(3) 0.0042(4) 1 O1 O2- 2 b 0.6667 0.3333 0.5612(3) 0.0098(3) 1 O2 O2- 6 c 0.32888(16) 0.08994(17) 0.5378(2) 0.00533(16) 1 O3 O2- 6 c 0.18459(18) 0.0034(2) 0.8284(2) 0.00558(18) 1 O4 O2- 6 c 0.4927(2) 0.2048(2) 0.8307(2) 0.00511(18) 1 O5 O2- 6 c 0.29338(19) 0.29863(19) 0.71983(19) 0.00549(18) 1 O6 O2- 6 c 0.3069(2) 0.8106(2) 0.79417(16) 0.0041(2) 1 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd1 Cd2+ 0.00838(5) 0.00923(4) 0.00613(4) 0.00639(4) 0.00003(9) -0.00063(3) Cd2 Cd2+ 0.00797(4) 0.00797(4) 0.00626(6) 0.00399(2) 0.000 0.000 B1 B3+ 0.0038(6) 0.0038(6) 0.0064(10) 0.0019(3) 0.000 0.000 B2 B3+ 0.0033(6) 0.0033(6) 0.0061(9) 0.0017(3) 0.000 0.000 B3 B3+ 0.0025(6) 0.0058(10) 0.0053(7) 0.0021(6) -0.0007(4) 0.0006(6) B4 B3+ 0.0037(9) 0.0046(9) 0.0040(6) 0.0019(8) 0.0007(6) 0.0012(6) O1 O2- 0.0128(4) 0.0128(4) 0.0037(7) 0.0064(2) 0.000 0.000 O2 O2- 0.0077(4) 0.0057(4) 0.0042(4) 0.0045(3) 0.0001(4) 0.0002(4) O3 O2- 0.0041(4) 0.0042(4) 0.0086(4) 0.0022(4) 0.0027(4) 0.0015(5) O4 O2- 0.0026(4) 0.0059(4) 0.0056(4) 0.0011(4) -0.0007(4) 0.0008(4) O5 O2- 0.0057(5) 0.0056(5) 0.0061(4) 0.0035(4) 0.0022(4) 0.0007(4) O6 O2- 0.0041(5) 0.0034(6) 0.0051(5) 0.0021(4) 0.0014(3) 0.0017(3) #End of data_419180-ICSD |
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