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【答案】应助回帖
data_415849-ICSD
_database_code_ICSD 415849
_audit_creation_date 2007/04/01
_audit_update_record 2013/02/01
_chemical_name_systematic 'Bismuth Tantalate(V)'
_chemical_formula_structural 'Bi Ta O4'
_chemical_formula_sum 'Bi1 O4 Ta1'
_publ_section_title
;
Crystal structures and photocatalysis of the triclinic polymorphs of
B Nb O4 and Bi Ta O4
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 2006 179 3919 3925 JSSCBI
_publ_author_name
;
Muktha, B.;Darriet, J.;Madras, G.;Guru Row, T.N.
;
_cell_length_a 5.931
_cell_length_b 7.672
_cell_length_c 7.786
_cell_angle_alpha 102.94
_cell_angle_beta 90.04
_cell_angle_gamma 93.53
_cell_volume 344.59
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
_refine_ls_R_factor_all .0411
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -y, -z'
2 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3
O2- -2
Ta5+ 5
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_occupancy
_atom_site_attached_hydrogens
_atom_site_U_iso_or_equiv
Bi1 Bi3+ 2 i 0.2688(3) 0.6201(3) 0.3815(3) 1 0 .0315
Bi2 Bi3+ 2 i 0.2139(3) -0.3340(3) -0.1132(3) 1 0 .0311
Ta1 Ta5+ 2 i 0.2739(3) 0.1574(3) 0.3058(3) 1 0 .0267
Ta2 Ta5+ 2 i 0.2590(3) 0.1747(3) -0.1929(3) 1 0 .0284
O1 O2- 2 i 0.066(7) 0.938(6) 0.284(7) 1 0 .058
O2 O2- 2 i 0.344(5) 0.183(3) 0.574(10) 1 0 .12
O3 O2- 2 i 0.511(7) 0.390(5) 0.312(5) 1 0 .04
O4 O2- 2 i 0.461(5) 0.662(2) 0.129(4) 1 0 .019
O5 O2- 2 i 0.411(8) 0.933(7) 0.755(5) 1 0 .054
O6 O2- 2 i 0.059(4) 0.407(5) 0.832(5) 1 0 .03
O7 O2- 2 i 0.195(8) 0.158(6) 0.041(6) 1 0 .068
O8 O2- 2 i 0.035(5) 0.348(3) 0.350(4) 1 0 .025
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+ .0288 .0363 .0309 .004 .0053 .0102
Bi2 Bi3+ .0272 .0401 .0289 .0063 .0033 .0128
Ta1 Ta5+ .0231 .0334 .0249 .003 .0032 .0089
Ta2 Ta5+ .0225 .0387 .0259 .0064 .002 .0104
O1 O2- .05 .05 .09 -.031 .04 .05
O2 O2- .024 .009 .33 -.018 -.07 -.02
O3 O2- .05 .04 .028 .005 -.031 -.011
O4 O2- .035 .011 .05 -.012 -.005 .007
O5 O2- .08 .08 .02 .06 .03 .029
O6 O2- .013 .06 .025 -.027 -.007 .029
O7 O2- .09 .07 .08 .09 .08 .07
O8 O2- .036 .014 .05 0 .012 -.016
#End of data_415849-ICSD |
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