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data_66789-ICSD _database_code_ICSD 66789 _audit_creation_date 1996/10/14 _audit_update_record 2006/04/01 _chemical_name_systematic 'Zirconium Oxide' _chemical_formula_structural 'Zr O2' _chemical_formula_sum 'O2 Zr1' _publ_section_title ; Powder diffraction investigations of plasma sprayed zirconia ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Materials Science' 1995 30 1621 1625 JMTSAS 2 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5 _publ_author_name ; Bondars, B.Ya.;Heidemane, G.;Grabis, J.;Laschke, K.;Boysen, H.;Schneider, J.;Frey, F. ; _cell_length_a 3.5916(8) _cell_length_b 3.5916(8) _cell_length_c 5.179(2) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 66.81 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 42/n m c Z' _symmetry_Int_Tables_number 137 _symmetry_cell_setting tetragonal _refine_ls_R_factor_all 0.033 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'y+1/2, x+1/2, -z+1/2' 2 '-y, x+1/2, -z+1/2' 3 'y+1/2, -x, -z+1/2' 4 '-y, -x, -z+1/2' 5 'x+1/2, y+1/2, -z' 6 '-x, y+1/2, -z' 7 'x+1/2, -y, -z' 8 '-x, -y, -z' 9 '-y+1/2, -x+1/2, z+1/2' 10 'y, -x+1/2, z+1/2' 11 '-y+1/2, x, z+1/2' 12 'y, x, z+1/2' 13 '-x+1/2, -y+1/2, z' 14 'x, -y+1/2, z' 15 '-x+1/2, y, z' 16 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number O2- -2 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+ 2 b 0.75 0.25 0.25 1. 0 0.55(2) O1 O2- 4 d 0.25 0.25 0.454(2) 1. 0 0.29(13) #End of data_66789-ICSD 链接: https://pan.baidu.com/s/1oss7ZrtCT1dI_lEViaXLew 提取码: 49fm 复制这段内容后打开百度网盘手机App,操作更方便哦,
应该是作图的问题,设置一下就好了
data_66789-ICSD
_database_code_ICSD 66789
_audit_creation_date 1996/10/14
_audit_update_record 2006/04/01
_chemical_name_systematic 'Zirconium Oxide'
_chemical_formula_structural 'Zr O2'
_chemical_formula_sum 'O2 Zr1'
_publ_section_title
;
Powder diffraction investigations of plasma sprayed zirconia
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Materials Science' 1995 30 1621 1625 JMTSAS
2 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
_publ_author_name
;
Bondars, B.Ya.;Heidemane, G.;Grabis, J.;Laschke, K.;Boysen,
H.;Schneider, J.;Frey, F.
;
_cell_length_a 3.5916(8)
_cell_length_b 3.5916(8)
_cell_length_c 5.179(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 66.81
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 42/n m c Z'
_symmetry_Int_Tables_number 137
_symmetry_cell_setting tetragonal
_refine_ls_R_factor_all 0.033
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'y+1/2, x+1/2, -z+1/2'
2 '-y, x+1/2, -z+1/2'
3 'y+1/2, -x, -z+1/2'
4 '-y, -x, -z+1/2'
5 'x+1/2, y+1/2, -z'
6 '-x, y+1/2, -z'
7 'x+1/2, -y, -z'
8 '-x, -y, -z'
9 '-y+1/2, -x+1/2, z+1/2'
10 'y, -x+1/2, z+1/2'
11 '-y+1/2, x, z+1/2'
12 'y, x, z+1/2'
13 '-x+1/2, -y+1/2, z'
14 'x, -y+1/2, z'
15 '-x+1/2, y, z'
16 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2
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+ 2 b 0.75 0.25 0.25 1. 0 0.55(2)
O1 O2- 4 d 0.25 0.25 0.454(2) 1. 0 0.29(13)
#End of data_66789-ICSD
链接: https://pan.baidu.com/s/1oss7ZrtCT1dI_lEViaXLew 提取码: 49fm 复制这段内容后打开百度网盘手机App,操作更方便哦,
导入到MS之后怎么是图一的样子?我在文献里面看到的是图二呢?
图一.png
图二.png
应该是作图的问题,设置一下就好了
好的好的,谢谢您