求助晶体结构~~有奖励，望帮忙
小虫需要大家帮忙。。。
碱式碳酸锌的结构怎么查得到啊？hydrozincite, Zn5(OH)6(CO3)2。。。需要无机晶体数据库，找到各原子的位置。最好有cif结构。。。
希望前辈和虫友们帮忙~~谢谢了。。
谢谢大家的帮忙。。。现在还需要麻烦虫友帮忙找找氢氧化锌的结构数据~~谢谢了
[ Last edited by lizhaozhang on 2009-4-28 at 17:07 ]
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帮你找找看啊:
data_16583-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 16583
_audit_creation_date 1980/01/01
_audit_update_record 1999/06/02
_chemical_name_systematic 'Pentazinc Hexahydroxide Carbonate'
_chemical_formula_structural 'Zn5 (O H)6 (C O3)2'
_chemical_formula_sum 'C2 H6 O12 Zn5'
_chemical_name_mineral Hydrozincite
_publ_section_title
;
The crystal structure of hydrozincite, Zn6 (O H)6 (C O3)2
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica (1,1948-23,1967)' 1964 17 1051 1057 ACCRA9
_publ_author_name 'Ghose, S.'
_cell_length_a 13.62
_cell_length_b 6.3
_cell_length_c 5.42
_cell_angle_alpha 90.
_cell_angle_beta 95.83
_cell_angle_gamma 90.
_cell_volume 462.66
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_symmetry_Int_Tables_number 12
_refine_ls_R_factor_all .16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y, -z'
2 '-x, -y, -z'
3 'x, -y, z'
4 'x, y, z'
5 '-x+.5, y+.5, -z'
6 '-x+.5, -y+.5, -z'
7 'x+.5, -y+.5, z'
8 'x+.5, y+.5, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4
H1+ 1
O2- -2
Zn2+ 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_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Zn1 Zn2+ 2 a 0 0 0 1. 0 0.59
Zn2 Zn2+ 4 h 0 0.263(1) 0.5 1. 0 0.56
Zn3 Zn2+ 4 i 0.1290(3) 0.5 0.038(1) 1. 0 0.67
C1 C4+ 4 i 0.322(4) 0.5 0.309(9) 1. 0 0.9
O1 O2- 4 i 0.421(3) 0.5 0.318(7) 1. 0 0.69
O2 O2- 4 i 0.266(3) 0.5 0.069(7) 1. 0 1.
O3 O2- 4 i 0.275(3) 0.5 0.500(7) 1. 0 0.9
O4 O2- 4 i 0.410(3) 0 0.324(7) 1. 1 0.81
O5 O2- 8 j 0.078(3) 0.245(6) 0.198(7) 1. 1 0.81
#Position of 12 Elements of H Are Undetermined.
#End of data_16583-ICSD
谢了哈。。。不过，有没有氢原子确定了位置的啊。。。我也有结构，不过也是没有氢的位置。
人家没有定啊, 不可能有.
你自己如果收了这个数据, 那就试试理论加氢了.
啊？那有点困难咯。。查了些文献，很少有报道。。。原打算用他做模拟的。看来有点悬乎了。。谢了哈。
能否帮我查一下氢氧化锌的结构数据啊？先谢谢了。。
三种五个都在这里了.
data_15008-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 15008
_audit_creation_date 1986/09/26
_chemical_name_systematic 'Zinc Hydroxide - Gamma'
_chemical_formula_structural 'Zn (O H)2'
_chemical_formula_sum 'H2 O2 Zn1'
_publ_section_title
;
The crystal structure of gamma- Zn (O H)2
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Chemica Scandinavica (1-27,1973-42,1988)' 1969 23 2016 2020 ACSAA4
_publ_author_name 'Norlund Christensen, A.'
_cell_length_a 23.07
_cell_length_b 8.04
_cell_length_c 3.3
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 612.09
_cell_formula_units_Z 12
_symmetry_space_group_name_H-M 'I m m 2'
_symmetry_Int_Tables_number 44
_refine_ls_R_factor_all .088
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y, z'
2 '-x, y, z'
3 '-x, -y, z'
4 'x, y, z'
5 'x+.5, -y+.5, z+.5'
6 '-x+.5, y+.5, z+.5'
7 '-x+.5, -y+.5, z+.5'
8 'x+.5, y+.5, z+.5'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+ 1
O2- -2
Zn2+ 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_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
O1 O2- 8 e 0.1732(7) 0.200(2) -.048(5) 1. 1 1.3
O2 O2- 8 e 0.0615(7) 0.329(2) 0.512(5) 1. 1 1.
O3 O2- 4 c 0.2653(9) 0 0.544(7) 1. 1 0.7
O4 O2- 4 c 0.0584(12) 0 -.049(9) 1. 1 2.
Zn1 Zn2+ 8 e 0.0887(1) 0.2226(4) 0.0381(8) 1. 0 0.9
Zn2 Zn2+ 4 c 0.2188(2) 0 0.010(1) 1. 0 0.85
#Position of 24 Elements of H Are Undetermined.
#End of data_15008-ICSD
data_20285-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 20285
_audit_creation_date 1980/01/01
_audit_update_record 1985/01/15
_chemical_name_systematic 'Zinc Hydroxide - Beta'
_chemical_formula_structural 'Zn (O H)2'
_chemical_formula_sum 'H2 O2 Zn1'
_publ_section_title
;
The analysis of zinc hydroxide under high pressures and temperatures
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary Geokhimiya 1969 1969 1014 1016 GEOKAQ
_publ_author_name 'Baneeva, M.I.;Popova, S.V.'
_cell_length_a 3.194(3)
_cell_length_b 3.194(3)
_cell_length_c 4.714(5)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 41.65
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M 'P -3 m 1'
_symmetry_Int_Tables_number 164
_refine_ls_R_factor_all .25
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-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
H1+ 1
O2- -2
Zn2+ 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_occupancy
_atom_site_attached_hydrogens
Zn1 Zn2+ 1 a 0 0 0 1. 0
O1 O2- 2 d 0.3333 0.6667 0.28 1. 1
#Position of 2 Elements of H Are Undetermined.
#End of data_20285-ICSD
data_25509-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 25509
_audit_creation_date 1986/09/26
_audit_update_record 2007/08/01
_chemical_name_systematic 'Zinc Hydroxide - Epsilon'
_chemical_formula_structural 'Zn (O H)2'
_chemical_formula_sum 'H2 O2 Zn1'
_chemical_name_mineral Wuelfingite
_publ_section_title
;
Zur Konstitution des Zn (O H)2-epsilon
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie'
1964 330 170 178 ZAACAB
_publ_author_name 'von Schnering, H.G.'
_cell_length_a 5.170(1)
_cell_length_b 8.547(2)
_cell_length_c 4.930(1)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 217.85
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
_refine_ls_R_factor_all .061
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y+.5, -z+.5'
2 'x+.5, -y+.5, -z'
3 '-x+.5, -y, z+.5'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+ 1
O2- -2
Zn2+ 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_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Zn1 Zn2+ 4 a 0.102 0.126 0.178 1. 0 1.08
O1 O2- 4 a 0.428 0.023 0.087 1. 1 1.08
O2 O2- 4 a 0.124 0.33 0.362 1. 1 1.08
#Position of 8 Elements of H Are Undetermined.
#End of data_25509-ICSD
data_36229-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 36229
_audit_creation_date 1980/01/01
_audit_update_record 2006/04/01
_chemical_name_systematic 'Zinc Hydroxide'
_chemical_formula_structural 'Zn (O H)2'
_chemical_formula_sum 'H2 O2 Zn1'
_chemical_name_mineral Wuelfingite
_publ_section_title
;
The crystal structure of zinc hydroxide
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
1933 86 8 18 ZEKGAX
_publ_author_name 'Corey, R.B.;Wyckoff, R.W.G.'
_cell_length_a 5.17
_cell_length_b 8.55
_cell_length_c 4.93
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 217.92
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y+.5, -z+.5'
2 'x+.5, -y+.5, -z'
3 '-x+.5, -y, z+.5'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+ 1
O2- -2
Zn2+ 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_occupancy
_atom_site_attached_hydrogens
Zn1 Zn2+ 4 a 0.1 0.125 0.175 1. 0
O1 O2- 4 a 0.43 0.025 0.085 1. 1
O2 O2- 4 a 0.125 0.325 0.37 1. 1
#Position of 8 Elements of H Are Undetermined.
#End of data_36229-ICSD
data_50447-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 50447
_audit_creation_date 1999/11/30
_audit_update_record 2006/04/01
_chemical_name_systematic 'Zinc Hydroxide - Epsilon'
_chemical_formula_structural 'Zn (O H)2'
_chemical_formula_sum 'H2 O2 Zn1'
_publ_section_title
;
Kristallstrukturen und Wassetoffbrueckenbindungen bei beta-Be (O H)2
und epsilon-Zn (O H)2
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie'
1998 624 1130 1136 ZAACAB
_publ_author_name
;
Stahl, R.;Jung, C.;Lutz, H.D.;Kockelmann, W.;Jacobs, H.
;
_cell_length_a 4.905(3)
_cell_length_b 5.143(4)
_cell_length_c 8.473(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 213.74
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
_refine_ls_R_factor_all .025
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y+.5, -z+.5'
2 'x+.5, -y+.5, -z'
3 '-x+.5, -y, z+.5'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+ 1
O2- -2
Zn2+ 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_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Zn1 Zn2+ 4 a 0.07096(6) 0.64832(6) 0.62420(4) 1. 0 0
O1 O2- 4 a 0.1155(4) 0.1256(4) 0.0795(2) 1. 0 0
O2 O2- 4 a 0.1670(4) 0.3172(4) 0.7198(2) 1. 0 0
H1 H1+ 4 a 0.501(9) 0.36(1) 0.857(6) 1. 0 1.0(7)
H2 H1+ 4 a 0.28(1) 0.79(1) 0.170(6) 1. 0 1.0(7)
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+ 0.01323(7) 0.01253(7) 0.01256(7) 0.0002(1) -.0003(1) 0.0005(1)
O1 O2- 0.0132(7) 0.0164(7) 0.0148(7) -.0018(6) -.0011(5) 0.0008(6)
O2 O2- 0.0179(7) 0.0118(7) 0.0149(7) 0.0025(6) 0.0035(6) 0.0016(6)
#End of data_50447-ICSD
，