|
[求助]
Co0.85Se结构文件已有1人参与
最近在 SpringerMaterials 数据库里下载到Co0.85Se (CoSe) Crystal Structure 的CIF(sd_1001221)文件,但无法打开,不知原因?
向广大虫友求助,希望好心人传我一份Co0.85Se.cif 文件(71283576@qq.com),不胜感激,金币不多,谢谢先!
贴出报错的下载CIF内容:
##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 SD1001221
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
"Co0.85Se (CoSe) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_1001221).
;
_publ_section_references
;Zhan J.H., Yang X.G., Li S.D., Xie Y., Yu W.C., Qian Y.T.: <i>Synthesis of Nanocrystalline Cobalt Selenide in Nonaqueous Solvent</i>. Journal of Solid State Chemistry <b>152</b> (2000) 537-539.
;
#Phase classification
_sm_phase_labels 'CoSe'
_chemical_name_mineral ''
_sm_chemical_compound_class 'selenide'
_sm_phase_prototype 'NiAs'
_sm_pearson_symbol 'hP4'
_symmetry_Int_Tables_number 194
_sm_sample_details
;sample prepared from Co, Se,
inductive coupled plasma method; Co<sub>0.844</sub>Se,
powder (determination of cell parameters)
;
_sm_measurement_details
;automatic diffractometer (determination of cell parameters),
X-rays, Cu Kα; λ = 0.15418 nm (determination of cell parameters)
;
_sm_interpretation_details
;cell parameters determined and type with fixed coordinates assigned
;
data_sm_isp_SD1001221-standardized_unitcell
#Cell Parameters
_cell_length_a 3.615
_cell_length_b 3.615
_cell_length_c 5.283
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.684
_sm_length_ratio_ca 1.461
_cell_volume 59.8
_symmetry_space_group_name_H-M 'P63/mmc'
_symmetry_Int_Tables_number 194
_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' .2c .-6m2 0.333333333333333 0.666666666666667 0.25 1 6 'trigonal prism, Co<sub>6</sub>'
Co 'Co' .2a .-3m. 0 0 0 0.85 8 'distorted square anti-prism-b, Se<sub>6</sub>Co<sub>2</sub>'
_sm_atom_site_transformation
;No transformation from published to standardized cell parameters necessary.
;
data_sm_isp_SD1001221-published_cell
#Cell Parameters
_cell_length_a 3.615
_cell_length_b 3.615
_cell_length_c 5.283(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.684
_sm_length_ratio_ca 1.461
_cell_volume 59.79
_symmetry_space_group_name_H-M 'P63/mmc'
_symmetry_Int_Tables_number 194
_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
Co 'Co' .2a .-3m. 0 0 0 0.85 ? '?'
Se 'Se' .2c .-6m2 0.333333333333333 0.666666666666667 0.25 1 ? '?'
data_sm_isp_SD1001221-niggli_reduced_cell
#Cell Parameters
_cell_length_a 3.615
_cell_length_b 3.615
_cell_length_c 5.283
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.684
_sm_length_ratio_ca 1.461
_cell_volume 59.79
_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_SD1001221-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' 2.6912 'd' 0.2691 100 1 0 1 'Cu Kα' ''
'd' 2.0241 'd' 0.2024 74 1 0 2 'Cu Kα' ''
'd' 1.8037 'd' 0.1804 59.7 1 1 0 'Cu Kα' ''
'd' 1.5316 'd' 0.1532 23.4 1 0 3 'Cu Kα' ''
'd' 1.4985 'd' 0.1498 23.4 1 1 2 'Cu Kα' ''
'd' 1.3443 'd' 0.1344 22.1 2 0 2 'Cu Kα' ''
'd' 1.3213 'd' 0.1321 10.2 0 0 4 'Cu Kα' '' |
|