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PF_sd_1601634.cif
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PF_sd_1601634.cif
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##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 SD1601634
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
"tsumcorite (ZnFePb[AsO4]2[OH][H2O]) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_1601634).
;
_publ_section_references
;Krause W., Belendorff K., Bernhardt H.J., McCammon C.A., Effenberger H.S., Mikenda W.: <i>Crystal chemistry of the tsumcorite-group minerals. New data on ferrilotharmeyerite, tsumcorite, thometzekite, mounanaite, helmutwinklerite, and a redefinition of gartrellite</i>. European Journal of Mineralogy <b>10</b> (1998) 179-206.
;
#Phase classification
_sm_phase_labels 'ZnFePb[AsO4]2[OH][H2O]'
_chemical_name_mineral 'tsumcorite'
_sm_chemical_compound_class 'arsenate, hydroxide, hydrate'
_sm_phase_prototype 'NaCu2 [SO4 ]2 [OH][H2 O]'
_sm_pearson_symbol 'mS30'
_symmetry_Int_Tables_number 12
_sm_sample_details
;tsumcorite sample from Namibia, Tsumeb, Tsumeb mine,
sample prepared from tsumcorite,
electron microprobe analysis; Pb<sub>1.02</sub>Fe<sup>3+</sup><sub>0.69</sub>Zn<sub>1.30</sub>[AsO<sub>4</sub>]<sub>1.99</sub>[OH]<sub>0.74</sub>[H<sub>2</sub>O]<sub>1.29</sub>,
powder (determination of cell parameters)
;
_sm_measurement_details
;automatic diffractometer (determination of cell parameters),
X-rays, Cu Kα (determination of cell parameters)
;
_sm_interpretation_details
;cell parameters determined and structure type assigned
;
data_sm_isp_SD1601634-standardized_unitcell
#Cell Parameters
_cell_length_a 9.143
_cell_length_b 6.335
_cell_length_c 7.598
_cell_angle_alpha 90
_cell_angle_beta 115.07
_cell_angle_gamma 90
_sm_length_ratio_ab 1.443
_sm_length_ratio_bc 0.834
_sm_length_ratio_ca 0.831
_cell_volume 398.6
_symmetry_space_group_name_H-M 'C12/m1'
_symmetry_Int_Tables_number 12
_cell_formula_units_Z 2
_sm_cell_transformation
;No transformation from published to standardized cell parameters necessary.
;
#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
O1 'O' .8j .1 0.0201 0.3033 0.256 1 ? '?'
#M1 '0.655OH2 + 0.345OH' .4i .m 0.1576 0 0.5754 1 ? '?'
OH2 'OH2' .4i .m 0.1576 0 0.5754 0.655 ? '?'
OH 'OH' .4i .m 0.1576 0 0.5754 0.345 ? '?'
O2 'O' .4i .m 0.3069 0 0.3081 1 ? '?'
As1 'As' .4i .m 0.4091 0 0.1987 1 ? '?'
O3 'O' .4i .m 0.7091 0 0.0177 1 ? '?'
#M2 '0.645Zn + 0.345Fe + 0.010Pb' .4f .-1 0.25 0.25 0.5 1 ? '?'
Zn 'Zn' .4f .-1 0.25 0.25 0.5 0.645 ? '?'
Fe 'Fe' .4f .-1 0.25 0.25 0.5 0.345 ? '?'
Pb 'Pb' .4f .-1 0.25 0.25 0.5 0.010 ? '?'
Pb1 'Pb' .2a .2/m 0 0 0 1 ? '?'
_sm_atom_site_transformation
;No transformation from published to standardized cell parameters necessary.
Atom coordinates assigned by editor.
;
data_sm_isp_SD1601634-published_cell
#Cell Parameters
_cell_length_a 9.143(2)
_cell_length_b 6.335(1)
_cell_length_c 7.598(2)
_cell_angle_alpha 90
_cell_angle_beta 115.07(2)
_cell_angle_gamma 90
_sm_length_ratio_ab 1.443
_sm_length_ratio_bc 0.834
_sm_length_ratio_ca 0.831
_cell_volume 398.62
_symmetry_space_group_name_H-M 'C12/m1'
_symmetry_Int_Tables_number 12
_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
? ? ? ? ? ? ? ? ? ?
data_sm_isp_SD1601634-niggli_reduced_cell
#Cell Parameters
_cell_length_a 5.5616
_cell_length_b 5.5616
_cell_length_c 7.598
_cell_angle_alpha 69.617
_cell_angle_beta 69.617
_cell_angle_gamma 69.435
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.732
_sm_length_ratio_ca 1.366
_cell_volume 199.31
_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
? ? ? ? ? ? ? ? ? ?