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正版授權(quán): 金幣+100, ★★★★★最佳答案, 非常非常感謝！ 2020-02-18 19:22:22
##CIF_1.1
data_sm_global
#Used dictionaries
loop_
_audit_conform_dict_name
_audit_conform_dict_version
_audit_conform_dict_location
cif_core.dic 2.4.2 .
cif_pd.dic 1.0.1 .
cif_sm.dic 0.1 'redaktion.landolt-boernstein(at)springer.com'
#About this content and reference
_sm_credits_copyright
;PAULING FILE Multinaries Edition - 2012. SpringerMaterials Release 2014.
http://www.paulingfile.com
Unique LPF ID Number SD2041211
Project Coordinator: Shuichi Iwata
Section-Editors: Karin Cenzual (Crystal Structures), Hiroaki Okamoto (Phase
Diagrams), Fritz Hulliger (Physical Properties)
(c) Springer & Material Phases Data System (MPDS), Switzerland & National
Institute for Materials Science (NIMS), Japan 2014.
(Data generated pre-2002: (c) Springer & MPDS & NIMS;
post-2001: (c) Springer & MPDS)
All Rights Reserved. Version 2014.06.
;
_audit_creation_method
;This data have been compiled from the crystallographic datasheet for
"3Zn(OH)2·ZnSO4·5H2O (Zn4[SO4][OH]6[H2O]5) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_2041211).
;
_publ_section_references
;Bear I.J., Grey I.E., Madsen I.C., Newnham I.E., Rogers L.J.: <i>Structures of the basic zinc sulfates 3Zn(OH)<sub>2</sub>·ZnSO<sub>4</sub>·mH<sub>2</sub>O, m= 3 and 5</i>. Acta Crystallographica, Section B: Structural Science <b>42</b> (1986) 32-39.
;
#Phase classification
_sm_phase_labels 'Zn4[SO4][OH]6[H2O]5'
_chemical_name_mineral ''
_sm_chemical_compound_class 'hydroxide, sulfate, hydrate'
_sm_phase_prototype 'Zn4 [SO4 ][OH]6 [H2 O]5 '
_sm_pearson_symbol 'aP44'
_symmetry_Int_Tables_number 2
_sm_sample_details
;sample prepared from ZnSO<sub>4</sub>, Zn,
powder (determination of cell parameters),
single crystal, 0.17×0.11×0.04 mm<sup>3</sup> (determination of structural parameters)
;
_sm_measurement_details
;automatic diffractometer; 71 (determination of cell parameters),
automatic diffractometer; Siemens AED (determination of structural parameters),
X-rays, Cu Kα (determination of cell parameters),
X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters)
;
_sm_interpretation_details
;positions of non-H atoms determined,
least-squares refinement on F; 201 variables; 2319 reflections; I > 3σ(I),
<i>R</i> = 0.042; <i>wR</i> = 0.031
;
data_sm_isp_SD2041211-standardized_unitcell
#Cell Parameters
_cell_length_a 8.35
_cell_length_b 8.354
_cell_length_c 11.001
_cell_angle_alpha 82.95
_cell_angle_beta 85.59
_cell_angle_gamma 60.07
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.759
_sm_length_ratio_ca 1.317
_cell_volume 659.9
_symmetry_space_group_name_H-M 'P-1'
_symmetry_Int_Tables_number 2
_cell_formula_units_Z 2
_sm_cell_transformation
;new axes -b,a,c; origin shift 0 1/2 1/2
;
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
Zn4 'Zn' .2i .1 0.0021 0.5222 0.339 1 4 'tetrahedron, (OH)<sub>3</sub>(OH<sub>2</sub> '
O8 'OH2' .2i .1 0.019 0.4362 0.8419 1 1 'single atom, Zn'
O1h 'OH' .2i .1 0.0554 0.239 0.6091 1 3 'non-coplanar triangle , Zn<sub>3</sub>'
O6h 'OH' .2i .1 0.1049 0.0366 0.4144 1 3 'non-coplanar triangle , Zn<sub>3</sub>'
O14b 'OH2' .2i .1 0.1085 0.0724 0.0243 0.28 1 'single atom, (OH<sub>2</sub>'
O14a 'OH2' .2i .1 0.117 0.1539 0.1469 0.72 1 'single atom, (OH<sub>2</sub>'
Zn3 'Zn' .2i .1 0.1309 0.7863 0.4916 1 6 'octahedron, (OH)<sub>5</sub>O'
O2h 'OH' .2i .1 0.1878 0.5409 0.6078 1 3 'non-coplanar triangle , Zn<sub>3</sub>'
O3h 'OH' .2i .1 0.2503 0.3277 0.3849 1 3 'non-coplanar triangle , Zn<sub>3</sub>'
Zn2 'Zn' .2i .1 0.2858 0.0854 0.4923 1 6 'octahedron, (OH)<sub>5</sub>O'
O12 'OH2' .2i .1 0.2859 0.528 0.0423 1 4 'tetrahedron, (OH<sub>2</sub><sub>2</sub>O<sub>2</sub>'
O15b 'OH2' .2i .1 0.3326 0.1545 0.9259 0.45 1 'observed interatomic distances too short, (OH<sub>2</sub>'
O13 'OH2' .2i .1 0.3381 0.778 0.1555 1 2 'non-collinear, (OH<sub>2</sub><sub>2</sub>'
O5h 'OH' .2i .1 0.3775 0.6179 0.413 1 3 'non-coplanar triangle , Zn<sub>3</sub>'
O15a 'OH2' .2i .1 0.3791 0.17 0.8481 0.55 1 'observed interatomic distances too short, (OH<sub>2</sub>'
Zn1 'Zn' .2i .1 0.4173 0.3693 0.5006 1 6 'octahedron, (OH)<sub>5</sub>O'
O4h 'OH' .2i .1 0.472 0.1153 0.5843 1 3 'non-coplanar triangle , Zn<sub>3</sub>'
O9 'O' .2i .1 0.5103 0.2142 0.1925 1 1 'single atom, S'
O7 'O' .2i .1 0.6672 0.1824 0.3771 1 1 'single atom, S'
S 'S' .2i .1 0.6774 0.2 0.2397 1 4 'tetrahedron, O<sub>4</sub>'
O10 'O' .2i .1 0.6901 0.3703 0.1983 1 1 'single atom, S'
O11 'O' .2i .1 0.8423 0.0337 0.1984 1 1 'single atom, S'
_sm_atom_site_transformation
;new axes -b,a,c; origin shift 0 1/2 1/2
;
#Isotropic Displacement Parameters
loop_
_atom_site_label_1
_atom_site_U_iso_or_equiv
_sm_atom_site_isotropic_displacement_parameter_type
_atom_site_B_equiv_geom_mean
Zn1 0.000139(5) 'Ueq' ?
Zn2 0.000146(5) 'Ueq' ?
Zn3 0.00014(5) 'Ueq' ?
Zn4 0.000137(5) 'Ueq' ?
S 0.00016(1) 'Ueq' ?
O1h 0.00016(3) 'Ueq' ?
O2h 0.00016(3) 'Ueq' ?
O3h 0.00013(3) 'Ueq' ?
O4h 0.00014(3) 'Ueq' ?
O5h 0.00014(3) 'Ueq' ?
O6h 0.00014(3) 'Ueq' ?
O7 0.00014(3) 'Ueq' ?
O8 0.00036(4) 'Ueq' ?
O9 0.0003(3) 'Ueq' ?
O10 0.0003(3) 'Ueq' ?
O11 0.00022(3) 'Ueq' ?
O12 0.00041(4) 'Ueq' ?
O13 0.0007(6) 'Ueq' ?
O14a 0.00059(7) 'Ueq' ?
O14b 0.001(2) 'Ueq' ?
O15a 0.00045(8) 'Ueq' ?
O15b 0.00051(11) 'Ueq' ?
data_sm_isp_SD2041211-published_cell
#Cell Parameters
_cell_length_a 8.354(2)
_cell_length_b 8.35(2)
_cell_length_c 11.001(2)
_cell_angle_alpha 94.41(2)
_cell_angle_beta 82.95(2)
_cell_angle_gamma 119.93(2)
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.759
_sm_length_ratio_ca 1.317
_cell_volume 659.91
_symmetry_space_group_name_H-M 'P-1'
_symmetry_Int_Tables_number 2
_cell_formula_units_Z 2
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
Zn1 'Zn' .2i .1 0.1307(1) 0.4173(1) 0.9994(1) 1 ? '?'
Zn2 'Zn' .2i .1 0.4146(1) 0.2858(1) 0.0077(1) 1 ? '?'
Zn3 'Zn' .2i .1 0.7137(1) 0.1309(1) 0.0084(1) 1 ? '?'
Zn4 'Zn' .2i .1 0.9778(1) 0.0021(1) 0.161(1) 1 ? '?'
S 'S' .2i .1 0.3(3) 0.6774(3) 0.2603(2) 1 ? '?'
O1h 'OH' .2i .1 0.739(7) 0.9446(7) 0.1091(5) 1 ? '?'
O2h 'OH' .2i .1 0.0409(7) 0.8122(7) 0.1078(5) 1 ? '?'
O3h 'OH' .2i .1 0.1723(7) 0.2503(7) 0.1151(5) 1 ? '?'
O4h 'OH' .2i .1 0.6153(7) 0.528(7) 0.0843(5) 1 ? '?'
O5h 'OH' .2i .1 0.8821(7) 0.3775(7) 0.087(5) 1 ? '?'
O6h 'OH' .2i .1 0.4634(7) 0.1049(7) 0.0856(5) 1 ? '?'
O7 'O' .2i .1 0.3176(7) 0.6672(7) 0.1229(5) 1 ? '?'
O8 'OH2' .2i .1 0.9362(8) 0.981(8) 0.3419(5) 1 ? '?'
O9 'O' .2i .1 0.2858(7) 0.5103(7) 0.3075(5) 1 ? '?'
O10 'O' .2i .1 0.1297(8) 0.6901(8) 0.3017(5) 1 ? '?'
O11 'O' .2i .1 0.4663(7) 0.8423(7) 0.3016(5) 1 ? '?'
O12 'OH2' .2i .1 0.972(9) 0.2859(9) 0.4577(6) 1 ? '?'
O13 'OH2' .2i .1 0.722(10) 0.3381(12) 0.3445(7) 1 ? '?'
O14a 'OH2' .2i .1 0.3461(13) 0.117(14) 0.3531(10) 0.72(1) ? '?'
O14b 'OH2' .2i .1 0.4276(46) 0.1085(42) 0.4757(25) 0.28(1) ? '?'
O15a 'OH2' .2i .1 0.67(16) 0.6209(18) 0.3481(13) 0.55(4) ? '?'
O15b 'OH2' .2i .1 0.3455(25) 0.3326(25) 0.5741(14) 0.45(4) ? '?'
#Isotropic Displacement Parameters
loop_
_atom_site_label_1
_atom_site_U_iso_or_equiv
_sm_atom_site_isotropic_displacement_parameter_type
_atom_site_B_equiv_geom_mean
Zn1 0.000139(5) 'Ueq' ?
Zn2 0.000146(5) 'Ueq' ?
Zn3 0.00014(5) 'Ueq' ?
Zn4 0.000137(5) 'Ueq' ?
S 0.00016(1) 'Ueq' ?
O1h 0.00016(3) 'Ueq' ?
O2h 0.00016(3) 'Ueq' ?
O3h 0.00013(3) 'Ueq' ?
O4h 0.00014(3) 'Ueq' ?
O5h 0.00014(3) 'Ueq' ?
O6h 0.00014(3) 'Ueq' ?
O7 0.00014(3) 'Ueq' ?
O8 0.00036(4) 'Ueq' ?
O9 0.0003(3) 'Ueq' ?
O10 0.0003(3) 'Ueq' ?
O11 0.00022(3) 'Ueq' ?
O12 0.00041(4) 'Ueq' ?
O13 0.0007(6) 'Ueq' ?
O14a 0.00059(7) 'Ueq' ?
O14b 0.001(2) 'Ueq' ?
O15a 0.00045(8) 'Ueq' ?
O15b 0.00051(11) 'Ueq' ?
data_sm_isp_SD2041211-niggli_reduced_cell
#Cell Parameters
_cell_length_a 8.35
_cell_length_b 8.354
_cell_length_c 11.001
_cell_angle_alpha 82.95
_cell_angle_beta 85.59
_cell_angle_gamma 60.07
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.759
_sm_length_ratio_ca 1.317
_cell_volume 659.91
_symmetry_space_group_name_H-M ''
_symmetry_Int_Tables_number ?
_cell_formula_units_Z 2
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
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