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PF_sd_1811457.cif
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PF_sd_1811457.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 SD1811457
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
"1-x(BaMg1/3Ta2/3O3)-x(BaZrO3), x= 0.1 (BaMg0.3Zr0.1Ta0.6O3) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_1811457).
;
_publ_section_references
;Chai L., Akbas M.A., Davies P.K., Parise J.B.: <i>Cation ordering transformations in Ba(Mg<sub>1/3</sub>Ta<sub>2/3</sub>)O<sub>3</sub>-BaZrO<sub>3</sub> perovskite solid solutions</i>. Materials Research Bulletin <b>32</b> (1997) 1261-1269.
;
#Phase classification
_sm_phase_labels 'BaMg0.3Zr0.1Ta0.6O3'
_chemical_name_mineral ''
_sm_chemical_compound_class 'oxide'
_sm_phase_prototype 'BaBiO3 '
_sm_pearson_symbol 'cF40'
_symmetry_Int_Tables_number 225
_sm_sample_details
;sample prepared from BaCO<sub>3</sub>, MgO, Ta<sub>2</sub>O<sub>5</sub>, ZrO<sub>2</sub>,
powder (determination of cell and structural parameters)
;
_sm_measurement_details
;automatic diffractometer (determination of cell parameters),
automatic diffractometer; U.S.A. New York, Brookhaven, Brookhaven National Laboratory, HFBR reactor, H1A (determination of structural parameters),
neutrons (determination of cell parameters),
neutrons; λ = 0.18857 nm (determination of structural parameters),
<i>T</i> = 293 K (determination of cell and structural parameters)
;
_sm_interpretation_details
;complete structure determined; composition dependence studied,
Rietveld refinement,
<i>R</i><sub>P</sub> = 0.061; <i>wR</i><sub>P</sub> = 0.082
;
data_sm_isp_SD1811457-standardized_unitcell
#Cell Parameters
_cell_length_a 8.2023
_cell_length_b 8.2023
_cell_length_c 8.2023
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 1.000
_sm_length_ratio_ca 1.000
_cell_volume 551.8
_symmetry_space_group_name_H-M 'Fm-3m'
_symmetry_Int_Tables_number 225
_cell_formula_units_Z 8
_sm_cell_transformation
;origin shift 1/2 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
O 'O' .24e .4m.m 0.246 0 0 1 2 'collinear, TaMg'
Ba 'Ba' .8c .-43m 0.25 0.25 0.25 1 12 'cuboctahedron, O<sub>12</sub>'
M1 '0.56(4)Mg + 0.29(3)Ta + 0.15(5)Zr' .4b .m-3m 0.5 0.5 0.5 1 6 'octahedron, O<sub>6</sub>'
M2 '0.91(3)Ta + 0.05(5)Zr + 0.04(4)Mg' .4a .m-3m 0 0 0 1 6 'octahedron, O<sub>6</sub>'
_sm_atom_site_transformation
;origin shift 1/2 1/2 1/2
;
#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
Ba 0.0058(20) 'Biso' ?
M1 0.0032(69) 'Biso' ?
M2 0.0047(62) 'Biso' ?
O 0.0072(16) 'Biso' ?
data_sm_isp_SD1811457-published_cell
#Cell Parameters
_cell_length_a 8.2023(1)
_cell_length_b 8.2023(1)
_cell_length_c 8.2023(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 1.000
_sm_length_ratio_ca 1.000
_cell_volume 551.83
_symmetry_space_group_name_H-M 'Fm-3m'
_symmetry_Int_Tables_number 225
_cell_formula_units_Z 8
#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
Ba 'Ba' .8c .-43m 0.25 0.25 0.25 1 ? '?'
M1 '0.56(4)Mg + 0.29(3)Ta + 0.15(5)Zr' .4a .m-3m 0 0 0 1 ? '?'
M2 '0.91(3)Ta + 0.05(5)Zr + 0.04(4)Mg' .4b .m-3m 0.5 0.5 0.5 1 ? '?'
O 'O' .24e .4m.m 0.254(1) 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
Ba 0.0058(20) 'Biso' ?
M1 0.0032(69) 'Biso' ?
M2 0.0047(62) 'Biso' ?
O 0.0072(16) 'Biso' ?
data_sm_isp_SD1811457-niggli_reduced_cell
#Cell Parameters
_cell_length_a 5.7999
_cell_length_b 5.7999
_cell_length_c 5.7999
_cell_angle_alpha 60
_cell_angle_beta 60
_cell_angle_gamma 60
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 1.000
_sm_length_ratio_ca 1.000
_cell_volume 137.96
_symmetry_space_group_name_H-M ''
_symmetry_Int_Tables_number ?
_cell_formula_units_Z 8
#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
? ? ? ? ? ? ? ? ? ?