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【答案】应助回帖
★ ★ ★ ★ ★
感谢参与，应助指数 +1
good-study: 金币+5, ★★★很有帮助 2017-06-05 16:39:50
#(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_262019-ICSD
_database_code_ICSD 262019
_audit_creation_date 2012-02-01
_chemical_name_systematic 'Bismuth iodate'
_chemical_formula_structural 'Bi (I O4)'
_chemical_formula_sum 'Bi1 I1 O4'
_chemical_name_structure_type KIO2F2
_exptl_crystal_density_diffrn 7.4
_cell_measurement_temperature 296.
_publ_section_title
;
Bi O (I O3): a new polar iodate that exhibits an Aurivillius-type (Bi2 O2)(2+)
layer and a large SHG response
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of the American Chemical Society' 2011 133 12422 12425 JACSAT
loop_
_publ_author_name
'Nguyen Sau Doan'
'Yeon Jeongho'
'Kim Sang-Hwan'
'Halasyamani, P.S.'
_cell_length_a 5.6584(4)
_cell_length_b 11.0386(8)
_cell_length_c 5.7476(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 359.
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P c a 21'
_symmetry_Int_Tables_number 29
_refine_ls_R_factor_all 0.019
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, -y, z'
2 '-x+1/2, y, z+1/2'
3 '-x, -y, z+1/2'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3
I5+ 5
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+ 4 a 0.02090(5) 0.11043(3) 0.69709(4) 0.01283(11) 1 0
I1 I5+ 4 a 0.49768(6) 0.36709(4) 0.67260(17) 0.01090(17) 1 0
O1 O2- 4 a 0.2664(11) 0.0032(3) 0.9250(8) 0.0123(10) 1 0
O2 O2- 4 a 0.3794(8) 0.2196(4) 0.5772(7) 0.0158(8) 1 0
O3 O2- 4 a 0.6520(8) 0.2979(4) 0.9150(7) 0.0208(9) 1 0
O4 O2- 4 a 0.2474(8) 0.4328(4) 0.8247(7) 0.0184(9) 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+ 0.01226(15) 0.01365(16) 0.01260(17) 0.00069(6) 0.0002(3) 0.0011(3)
I1 I5+ 0.0107(2) 0.0118(2) 0.0102(4) -0.00057(10) -0.00034(15) -0.00026(19)
O1 O2- 0.011(2) 0.013(2) 0.012(2) 0.000(2) -0.0007(14) -0.0027(15)
O2 O2- 0.0161(19) 0.014(2) 0.0177(18) -0.0039(18) 0.0031(15) -0.0041(17)
O3 O2- 0.022(2) 0.020(3) 0.0197(19) -0.001(2) -0.0074(17) 0.0082(18)
O4 O2- 0.020(2) 0.020(2) 0.0149(18) 0.005(2) 0.0065(16) 0.0021(17)
#End of TTdata_262019-ICSD |
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