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【答案】应助回帖
感谢参与,应助指数 +1
链接:https://pan.baidu.com/s/1EUSpCa0J5mdMY5DgZT7pyA
提取码:xulj
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data_73655-ICSD
_database_code_ICSD 73655
_audit_creation_date 1994/06/30
_chemical_name_systematic
;
Zirconium Tin Titanium Oxide (0.8/0.2/1/4)
;
_chemical_formula_structural '(Zr0.8 Sn0.2 Ti) O4'
_chemical_formula_sum 'O4 Sn0.2 Ti1 Zr0.8'
_chemical_formula_weight 208.61
_publ_section_title 'Structural study of Zr0.8Sn0.2TiO4'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Physics and Chemistry of Solids' 1993 54 6 671 684 JPCSAW
_publ_author_name
;
Kudesia, R.;Snyder, R.L.;Condrate, R.A.Sr.;McHale, A.E.
;
_cell_length_a 4.7790(1)
_cell_length_b 5.5297(2)
_cell_length_c 5.0483(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 133.41
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P b c n'
_symmetry_Int_Tables_number 60
_refine_ls_R_factor_all 0.056
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y, z+1/2'
2 '-x+1/2, y+1/2, z'
3 'x+1/2, y+1/2, -z+1/2'
4 '-x, -y, -z'
5 '-x, y, -z+1/2'
6 'x+1/2, -y+1/2, -z'
7 '-x+1/2, -y+1/2, z+1/2'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2
Sn4+ 4
Ti4+ 4
Zr4+ 4
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_B_iso_or_equiv
Zr1 Zr4+ 4 c 0 0.2803(8) 0.25 0.4 0 0.63(9)
Sn1 Sn4+ 4 c 0 0.2803(8) 0.25 0.1 0 0.63(9)
Ti1 Ti4+ 4 c 0 0.2803(8) 0.25 0.5 0 0.63(9)
O1 O2- 8 d 0.2712(2) 0.1038(2) 0.0722(2) 1. 0 0
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
O1 O2- 1.58(5) 1.13(5) 2.02(5) 0.28(6) -.52(5) 0.59(5)
#End of data_73655-ICSD |
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