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PF_sd_1908491.cif
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PF_sd_1908491.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 SD1908491
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
"Zn0.52Mn0.48Ga2Se4 (Zn0.5Mn0.5Ga2Se4 rt, <i>T</i> = 300 K) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_1908491).
;
_publ_section_references
;Moron M.C., Hull S.: <i>Effect of magnetic dilution in Zn<sub>1−x</sub>Mn<sub>x</sub>Ga<sub>2</sub>Se<sub>4</sub> (0 < x < 0.5)</i>. Journal of Applied Physics <b>98:013904</b> (2005) 1-6.
;
#Phase classification
_sm_phase_labels 'Zn0.5Mn0.5Ga2Se4 rt'
_chemical_name_mineral ''
_sm_chemical_compound_class 'selenide'
_sm_phase_prototype '(Mn0.33 In0.67 )3 Te4 '
_sm_pearson_symbol 'tI14'
_symmetry_Int_Tables_number 121
_sm_sample_details
;magnetic measurements; Mn content confirmed,
powder (determination of structural parameters)
;
_sm_measurement_details
;automatic diffractometer; United Kingdom, Chilton, Rutherford Appleton Laboratory, ISIS Facility, POLARIS (determination of structural parameters),
neutrons, time-of-flight (determination of structural parameters),
<i>T</i> = 300 K (determination of structural parameters)
;
_sm_interpretation_details
;complete structure determined; composition dependence studied,
Rietveld refinement,
<i>wR</i><sub>P</sub> = 0.021; <i>R</i><sub>B</sub> = 0.088
;
data_sm_isp_SD1908491-standardized_unitcell
#Cell Parameters
_cell_length_a 5.5665
_cell_length_b 5.5665
_cell_length_c 10.9439
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.509
_sm_length_ratio_ca 1.966
_cell_volume 339.1
_symmetry_space_group_name_H-M 'I-42m'
_symmetry_Int_Tables_number 121
_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
Se 'Se' .8i ...m 0.26304 0.26304 0.11591 1 3 'non-coplanar triangle , Ga<sub>3</sub>'
Zn,Ga,Mn '0.5Ga + 0.26Zn + 0.24Mn' .4d .-4.. 0 0.5 0.25 1 4 'tetrahedron, Se<sub>4</sub>'
Ga2 'Ga' .2a .-42m 0 0 0 1 4 'tetrahedron, Se<sub>4</sub>'
_sm_atom_site_transformation
;No transformation from published to standardized cell parameters necessary.
;
#Isotropic Displacement Parameters
loop_
_atom_site_label_1
_atom_site_B_iso_or_equiv
_sm_atom_site_isotropic_displacement_parameter_type
_atom_site_B_equiv_geom_mean
Se 0.003835(79) 'Biso' ?
Zn,Ga,Mn 0.0033(3) 'Biso' ?
Ga2 0.0084(4) 'Biso' ?
data_sm_isp_SD1908491-published_cell
#Cell Parameters
_cell_length_a 5.56647(1)
_cell_length_b 5.56647(1)
_cell_length_c 10.94394(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.509
_sm_length_ratio_ca 1.966
_cell_volume 339.1
_symmetry_space_group_name_H-M 'I-42m'
_symmetry_Int_Tables_number 121
_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
Se 'Se' .8i ...m 0.26304(10) 0.26304(10) 0.11591(6) 1 ? '?'
Zn,Ga,Mn '0.5Ga + 0.26Zn + 0.24Mn' .4d .-4.. 0 0.5 0.25 1 ? '?'
Ga2 'Ga' .2a .-42m 0 0 0 1 ? '?'
#Isotropic Displacement Parameters
loop_
_atom_site_label_1
_atom_site_B_iso_or_equiv
_sm_atom_site_isotropic_displacement_parameter_type
_atom_site_B_equiv_geom_mean
Se 0.003835(79) 'Biso' ?
Zn,Ga,Mn 0.0033(3) 'Biso' ?
Ga2 0.0084(4) 'Biso' ?
data_sm_isp_SD1908491-niggli_reduced_cell
#Cell Parameters
_cell_length_a 5.5665
_cell_length_b 5.5665
_cell_length_c 6.7406
_cell_angle_alpha 114.388
_cell_angle_beta 114.388
_cell_angle_gamma 90
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.826
_sm_length_ratio_ca 1.211
_cell_volume 169.55
_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
? ? ? ? ? ? ? ? ? ?