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[求助] 求助ZnO的cif文件，2theta值在5-70范围内，急，万分感谢已有1人参与

不是标准卡片哦

求助ZnO的cif文件，2theta值在5-70范围内。万分感谢。急！！

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1楼 2018-04-29 19:46:03

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

lindlar0078

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【答案】应助回帖

★ ★ ★ ★ ★
感谢参与，应助指数 +1
快乐的小飞侠: 金币+5, ★★★★★最佳答案, 万分感谢，太及时了 2018-04-30 17:04:37

#(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_26170-ICSD
_database_code_ICSD 26170
_audit_creation_date 1986-09-23
_audit_update_record 2002-04-01
_chemical_name_systematic 'Zinc oxide'
_chemical_formula_structural 'Zn O'
_chemical_formula_sum 'O1 Zn1'
_chemical_name_structure_type Wurtzite-ZnS(2H)
_chemical_name_mineral Zincite
_exptl_crystal_density_diffrn 5.67
_publ_section_title 'Remeasurement of the structure of hexagonal Zn O'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (24,1968-38,1982)' 1969 25 1233 1236 ACBCAR
loop_
_publ_author_name
'Abrahams, S.C.'
'Bernstein, J.L.'
_cell_length_a 3.24986(1)
_cell_length_b 3.24986(1)
_cell_length_c 5.20662(1)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 47.62
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 63 m c'
_symmetry_Int_Tables_number 186
_refine_ls_R_factor_all 0.0378
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -x+y, z+1/2'
2 'x-y, -y, z+1/2'
3 'y, x, z+1/2'
4 'x-y, x, z+1/2'
5 'y, -x+y, z+1/2'
6 '-x, -y, z+1/2'
7 'x, x-y, z'
8 '-x+y, y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2
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
Zn1 Zn2+ 2 b 0.3333 0.6667 0 0.63 1. 0
O1 O2- 2 b 0.3333 0.6667 0.3825(14) 0.68 1. 0
#End of TTdata_26170-ICSD
#(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_65119-ICSD
_database_code_ICSD 65119
_audit_creation_date 1989-06-19
_audit_update_record 1999-11-30
_chemical_name_systematic 'Zinc oxide'
_chemical_formula_structural 'Zn O'
_chemical_formula_sum 'O1 Zn1'
_chemical_name_structure_type Wurtzite-ZnS(2H)
_chemical_name_mineral Zincite
_exptl_crystal_density_diffrn 5.72
_cell_measurement_temperature 20.
_publ_section_title

;
Atomic displacement, anharmonic thermal vibration, expansivity and
pyroelectric coefficient thermal dependences in Zn O.
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica, Section B: Structural Science' 1989 45 34 40
ASBSDK
loop_
_publ_author_name
'Albertsson, J.'
'Abrahams, S.C.'
'Kvick, A.'
_cell_length_a 3.2417(8)
_cell_length_b 3.2417(8)
_cell_length_c 5.1876(8)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 47.21
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 63 m c'
_symmetry_Int_Tables_number 186
_refine_ls_R_factor_all 0.0225
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -x+y, z+1/2'
2 'x-y, -y, z+1/2'
3 'y, x, z+1/2'
4 'x-y, x, z+1/2'
5 'y, -x+y, z+1/2'
6 '-x, -y, z+1/2'
7 'x, x-y, z'
8 '-x+y, y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2
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
Zn1 Zn2+ 2 b 0.3333 0.6667 0 . 1. 0
O1 O2- 2 b 0.3333 0.6667 0.3819(1) . 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
Zn1 Zn2+ 0.0009(1) 0.0009(1) 0.0003(1) 0.00045 0 0
O1 O2- 0.0025(2) 0.0025(2) 0.0045(2) 0.00125 0 0
#End of TTdata_65119-ICSD
#(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_57450-ICSD
_database_code_ICSD 57450
_audit_creation_date 2005-04-01
_audit_update_record 2007-08-01
_chemical_name_systematic 'Zinc oxide'
_chemical_formula_structural 'Zn O'
_chemical_formula_sum 'O1 Zn1'
_chemical_name_structure_type Wurtzite-ZnS(2H)
_chemical_name_mineral Zincite
_exptl_crystal_density_diffrn 5.68
_publ_section_title 'Anharmonic thermal vibrations in Zn O'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Canadian Mineralogist' 1985 23 647 654 CAMIA6
loop_
_publ_author_name
'Kihara, K.'
'Donnay, G.'
_cell_length_a 3.2494(9)
_cell_length_b 3.2494
_cell_length_c 5.2038(14)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 47.58
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 63 m c'
_symmetry_Int_Tables_number 186
_refine_ls_R_factor_all 0.0102
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -x+y, z+1/2'
2 'x-y, -y, z+1/2'
3 'y, x, z+1/2'
4 'x-y, x, z+1/2'
5 'y, -x+y, z+1/2'
6 '-x, -y, z+1/2'
7 'x, x-y, z'
8 '-x+y, y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2
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
Zn1 Zn2+ 2 b 0.3333 0.6667 0 . 1. 0
O1 O2- 2 b 0.3333 0.6667 0.3821(1) . 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
Zn1 Zn2+ .0182(1) .0182 .0054(1) .0091 0 0
O1 O2- .0181(2) .0181 .0054(2) .00905 0 0
#End of TTdata_57450-ICSD