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PF_sd_1002871.cif
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PF_sd_1002871.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 SD1002871
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
"Cu(NH3)6Br2 (CuBr2[NH3]6 rt) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_1002871).
;
_publ_section_references
;Distler T., Vaughan P.A.: <i>The crystal structures of the hexaamminecopper(II) halides</i>. Inorganic Chemistry <b>6</b> (1967) 126-129.
;
#Phase classification
_sm_phase_labels 'CuBr2[NH3]6 rt'
_chemical_name_mineral ''
_sm_chemical_compound_class 'bromide'
_sm_phase_prototype 'CuCl2 [NH3 ]6 '
_sm_pearson_symbol 'tI18'
_symmetry_Int_Tables_number 139
_sm_sample_details
;powder (determination of cell and structural parameters)
;
_sm_measurement_details
;automatic diffractometer (determination of cell parameters),
automatic diffractometer; Philips (determination of structural parameters),
X-rays, Cu Kα; λ = 0.15418 nm (determination of cell and structural parameters)
;
_sm_interpretation_details
;positions of non-H atoms determined,
least-squares refinement,
<i>R</i> = 0.130
;
data_sm_isp_SD1002871-standardized_unitcell
#Cell Parameters
_cell_length_a 7.5986
_cell_length_b 7.5986
_cell_length_c 9.675
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.785
_sm_length_ratio_ca 1.273
_cell_volume 558.6
_symmetry_space_group_name_H-M 'I4/mmm'
_symmetry_Int_Tables_number 139
_cell_formula_units_Z 2
_sm_cell_transformation
;new axes a/2-b/2,a/2+b/2,c
;
#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
N1 'NH3' .8h .m.2m 0.2 0.2 0 1 1 'single atom, Cu'
N2 'NH3' .4e .4mm 0 0 0.253 1 1 'single atom, Cu'
Br 'Br' .4d .-4m2 0 0.5 0.25 1 12 'cuboctahedron, (NH<sub>3</sub>)<sub>12</sub>'
Cu 'Cu' .2a .4/mmm 0 0 0 1 6 'octahedron, (NH<sub>3</sub>)<sub>6</sub>'
_sm_atom_site_transformation
;new axes a/2-b/2,a/2+b/2,c
;
#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
Cu 0.047(30) 'Biso' ?
Br 0.033(13) 'Biso' ?
N1 -0.017(21) 'Biso' ?
N2 -0.017(21) 'Biso' ?
data_sm_isp_SD1002871-published_cell
#Cell Parameters
_cell_length_a 10.746(2)
_cell_length_b 10.746(2)
_cell_length_c 9.675(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 1.111
_sm_length_ratio_ca 0.900
_cell_volume 1117.24
_symmetry_space_group_name_H-M 'F4/mmm'
_symmetry_Int_Tables_number 139
_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
Cu 'Cu' .4a .4/mmm 0 0 0 1 ? '?'
Br 'Br' .8d .-4m2 0.25 0.25 0.25 1 ? '?'
N1 'NH3' .16h .m.2m 0.2(7) 0 0 1 ? '?'
N2 'NH3' .8e .4mm 0 0 0.253(29) 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
Cu 0.047(30) 'Biso' ?
Br 0.033(13) 'Biso' ?
N1 -0.017(21) 'Biso' ?
N2 -0.017(21) 'Biso' ?
data_sm_isp_SD1002871-niggli_reduced_cell
#Cell Parameters
_cell_length_a 7.2299
_cell_length_b 7.2299
_cell_length_c 7.2299
_cell_angle_alpha 96.005
_cell_angle_beta 116.596
_cell_angle_gamma 116.596
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 1.000
_sm_length_ratio_ca 1.000
_cell_volume 279.31
_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
? ? ? ? ? ? ? ? ? ?
data_sm_isp_SD1002871-powder_pattern
#Powder Pattern
#Note: Powder patterns are provided using custom cif-fields!
loop_
_sm_powderpattern_unit_published_line
_sm_powderpattern_value_published_line
_sm_powderpattern_unit_computed_line
_sm_powderpattern_value_computed_line
_sm_powderpattern_intensity
_sm_powderpattern_miller_indices_h
_sm_powderpattern_miller_indices_k
_sm_powderpattern_miller_indices_l
_sm_powderpattern_radiation
_sm_powderpattern_remark
'd' 5.9786 'd' 0.5979 14.7 1 1 1 'Cu Kα' ''
'd' 5.3742 'd' 0.5374 2.8 2 0 0 'Cu Kα' ''
'd' 4.8410 'd' 0.4841 1.4 0 0 2 'Cu Kα' ''
'd' 3.8016 'd' 0.3802 33.5 2 2 0 'Cu Kα' ''
'd' 3.5960 'd' 0.3596 59.7 2 0 2 'Cu Kα' ''
'd' 3.2076 'd' 0.3208 5.8 3 1 1 'Cu Kα' ''
'd' 2.9888 'd' 0.2989 65.7 2 2 2 'Cu Kα' 'additional indices 1 1 3'
'd' 2.6859 'd' 0.2686 46.9 4 0 0 'Cu Kα' ''
'd' 2.4174 'd' 0.2417 39.2 0 0 4 'Cu Kα' ''
'd' 2.3486 'd' 0.2349 16.0 4 0 2 'Cu Kα' 'intensity includes next line(s)'
'd' 2.3396 'd' 0.2340 3 1 3 'Cu Kα' ''
'd' 2.1520 'd' 0.2152 64.8 4 2 2 'Cu Kα' ''
'd' 2.0593 'd' 0.2059 65.3 5 1 1 'Cu Kα' 'intensity includes next line(s)'
'd' 2.0402 'd' 0.2040 2 2 4 'Cu Kα' ''
'd' 1.8994 'd' 0.1899 18.1 4 4 0 'Cu Kα' ''
'd' 1.7973 'd' 0.1797 67.8 4 0 4 'Cu Kα' 'additional indices 6 0 0'
'd' 1.6994 'd' 0.1699 44.2 2 6 0 'Cu Kα' 'additional indices 2 4 4'