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谢谢虫友,打开后是下面的数据,如何根据这个数据找到谱图坐标数据?
#(C) 2018 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_412590-ICSD
_database_code_ICSD 412590
_audit_creation_date 2003-04-01
_audit_update_record 2011-02-01
_chemical_name_systematic 'Tetrabismuth pentaoxide diiodide'
_chemical_formula_structural 'Bi4 O5 I2'
_chemical_formula_sum 'Bi4 I2 O5'
_chemical_name_structure_type Bi4O5I2
_exptl_crystal_density_diffrn 8.22
_publ_section_title
;
The crystal structure of Bi4 O5 I2 and its relation to the structure of Bi4 O5
Br2
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Kristallographie (1979-2010)' 2002 217 256 264 ZEKRDZ
loop_
_publ_author_name
'Keller, E.'
'Kraemer, V.'
'Schmidt, M.'
'Oppermann, H.'
_cell_length_a 14.944(1)
_cell_length_b 5.6983(3)
_cell_length_c 11.263(1)
_cell_angle_alpha 90
_cell_angle_beta 99.81(1)
_cell_angle_gamma 90
_cell_volume 945.08
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P 1 21 1'
_symmetry_Int_Tables_number 4
_refine_ls_R_factor_all 0.049
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y+1/2, -z'
2 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3
I1- -1
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
_atom_site_attached_hydrogens
Bi1 Bi3+ 2 a 0.2948(1) 0.2435(2) -0.0913(1) 0.012(1) 1. 0
Bi2 Bi3+ 2 a 0.4597(1) 0.7454(2) 0.0753(1) 0.013(1) 1. 0
Bi3 Bi3+ 2 a 0.6363(1) 0.2334(2) 0.2701(1) 0.014(1) 1. 0
Bi4 Bi3+ 2 a 0.7861(1) 0.6699(2) 0.4277(1) 0.015(1) 1. 0
Bi5 Bi3+ 2 a 0.9541(1) 0.1416(2) 0.5905(1) 0.014(1) 1. 0
Bi6 Bi3+ 2 a 0.1125(1) 0.7031(2) 0.7311(1) 0.014(1) 1. 0
Bi7 Bi3+ 2 a 0.7015(1) 0.2479(2) 0.6269(1) 0.014(1) 1. 0
Bi8 Bi3+ 2 a 0.8530(1) 0.7446(2) 0.7750(1) 0.015(1) 1. 0
I1 I1- 2 a 0.0437(1) 0.2606(5) 0.8805(2) 0.027(1) 1. 0
I2 I1- 2 a 0.2213(1) 0.7479(4) 0.0535(2) 0.019(1) 1. 0
I3 I1- 2 a 0.3852(1) 0.2496(5) 0.2246(2) 0.019(1) 1. 0
I4 I1- 2 a 0.5590(1) 0.7693(4) 0.4000(2) 0.024(1) 1. 0
O1 O2- 2 a 0.259(1) -0.001(4) 0.754(2) 0.010(4) 1. 0
O2 O2- 2 a 0.261(2) 0.481(4) 0.754(2) 0.017(5) 1. 0
O3 O2- 2 a 0.416(2) 0.003(5) -0.077(2) 0.019(5) 1. 0
O4 O2- 2 a 0.419(1) 0.490(4) -0.073(2) 0.012(4) 1. 0
O5 O2- 2 a 0.914(1) -0.036(4) 0.421(2) 0.013(4) 1. 0
O6 O2- 2 a 0.908(1) 0.467(4) 0.418(2) 0.008(4) 1. 0
O7 O2- 2 a 0.719(1) 0.295(4) 0.446(2) 0.026(5) 1. 0
O8 O2- 2 a 0.809(2) 0.006(4) 0.642(2) 0.020(5) 1. 0
O9 O2- 2 a 0.808(2) 0.498(4) 0.643(2) 0.020(5) 1. 0
O10 O2- 2 a 0.962(1) 0.779(4) 0.683(2) 0.019(4) 1. 0
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
Bi1 Bi3+ 0.013(1) 0.012(1) 0.012(1) 0.001(1) 0.000(1) 0.000(1)
Bi2 Bi3+ 0.012(1) 0.011(1) 0.014(1) 0.000(1) 0.000(1) -0.001(1)
Bi3 Bi3+ 0.012(1) 0.012(1) 0.016(1) 0.000(1) -0.001(1) -0.001(1)
Bi4 Bi3+ 0.013(1) 0.016(1) 0.016(1) 0.002(1) 0.000(1) -0.002(1)
Bi5 Bi3+ 0.015(1) 0.011(1) 0.016(1) 0.001(1) -0.001(1) -0.001(1)
Bi6 Bi3+ 0.015(1) 0.012(1) 0.014(1) 0.000(1) -0.002(1) 0.001(1)
Bi7 Bi3+ 0.012(1) 0.012(1) 0.017(1) 0.000(1) 0.001(1) 0.001(1)
Bi8 Bi3+ 0.017(1) 0.013(1) 0.013(1) -0.001(1) -0.001(1) 0.001(1)
I1 I1- 0.034(1) 0.026(1) 0.017(1) -0.007(1) -0.002(1) 0.001(1)
I2 I1- 0.021(1) 0.017(1) 0.020(1) 0.000(1) 0.001(1) 0.000(1)
I3 I1- 0.019(1) 0.017(1) 0.020(1) 0.000(1) 0.002(1) -0.001(1)
I4 I1- 0.017(1) 0.023(1) 0.033(1) 0.002(1) 0.004(1) 0.007(1)
#End of TTdata_412590-ICSD |
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