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李小爾BVB

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[求助] 求4H-SiC與6H-SiC的cif文件，哪位大神發(fā)一個(gè)唄！萬(wàn)分感謝。已有1人參與

求4H-SiC與6H-SiC的cif文件，哪位大神發(fā)一個(gè)唄！萬(wàn)分感謝。

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1樓 2019-02-26 23:08:48

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wangyikeco

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李小爾BVB(漫天飄雪代發(fā)): 金幣+10 2023-07-26 22:49:09

~~~~~~~~~~6H-SiC~~~~~~~~~~~~~~~
##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 SD1926222
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
"α-SiC, 6H (SiC 6H) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_1926222).
;

_publ_section_references
;Kawamura T.: Silicon carbide crystals grown in nitrogen atmosphere. Mineralogical Journal 4 (1965) 333-355.
;

#Phase classification
_sm_phase_labels 'SiC 6H'
_chemical_name_mineral 'moissanite 6H'
_sm_chemical_compound_class 'carbide'
_sm_phase_prototype 'SiC'
_sm_pearson_symbol 'hP12'
_symmetry_Int_Tables_number 186
_sm_sample_details
;sample prepared from SiC,
amounts of trigonal and cubic phases,
powder (determination of cell parameters)
;
_sm_measurement_details
;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_SD1926222-standardized_unitcell
#Cell Parameters
_cell_length_a 3.0817
_cell_length_b 3.0817
_cell_length_c 15.099
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.204
_sm_length_ratio_ca 4.900
_cell_volume 124.2
_symmetry_space_group_name_H-M 'P63mc'
_symmetry_Int_Tables_number 186
_cell_formula_units_Z 6
_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
Si1 'Si' .2b .3m. 0.333333333333333 0.666666666666667 0.20778 1 ? '?'
C1 'C' .2b .3m. 0.333333333333333 0.666666666666667 0.33298 1 ? '?'
Si2 'Si' .2b .3m. 0.333333333333333 0.666666666666667 0.54134 1 ? '?'
C2 'C' .2b .3m. 0.333333333333333 0.666666666666667 0.66647 1 ? '?'
C3 'C' .2a .3m. 0 0 0 1 ? '?'
Si3 'Si' .2a .3m. 0 0 0.37461 1 ? '?'

_sm_atom_site_transformation
;No transformation from published to standardized cell parameters necessary.
Atom coordinates assigned by editor.
;

data_sm_isp_SD1926222-published_cell
#Cell Parameters
_cell_length_a 3.08175
_cell_length_b 3.08175
_cell_length_c 15.099
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.204
_sm_length_ratio_ca 4.899
_cell_volume 124.19
_symmetry_space_group_name_H-M 'P63mc'
_symmetry_Int_Tables_number 186
_cell_formula_units_Z 6

#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_SD1926222-niggli_reduced_cell
#Cell Parameters
_cell_length_a 3.0817
_cell_length_b 3.0817
_cell_length_c 15.099
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.204
_sm_length_ratio_ca 4.900
_cell_volume 124.18
_symmetry_space_group_name_H-M ''
_symmetry_Int_Tables_number ?
_cell_formula_units_Z 6

#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
? ? ? ? ? ? ? ? ? ?

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huijiany

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你可以試試 https://www.materialsproject.org/ 這個(gè)網(wǎng)站

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請(qǐng)問(wèn)樓主找到4H-SiC和6H-SiC的cif文件了嗎？求分享

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3樓2023-07-21 16:17:41

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李小爾BVB(漫天飄雪代發(fā)): 金幣+10 2023-07-26 22:48:44

~~~~~~~4H-SiC~~~~~~~~~~~
##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 SD1628877
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
"4H-SiC (SiC 4H) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_1628877).
;

_publ_section_references
;Peng T.H., Lou Y.F., Jin S.F., Wang W.Y., Wang W.J., Wang G., Chen X.L.: Debye temperature of 4H-SiC determined by X-ray powder diffraction. Powder Diffraction 24 (2009) 311-314.
;

#Phase classification
_sm_phase_labels 'SiC 4H'
_chemical_name_mineral ''
_sm_chemical_compound_class 'carbide'
_sm_phase_prototype 'SiC'
_sm_pearson_symbol 'hP8'
_symmetry_Int_Tables_number 186
_sm_sample_details
;powder (determination of cell and structural parameters)
;
_sm_measurement_details
;automatic diffractometer (determination of cell parameters),
automatic diffractometer; PANalytical X'Pert PRO MPD (determination of structural parameters),
X-rays, Cu Kα (determination of cell and structural parameters),
T = 297 K (determination of cell and structural parameters)
;
_sm_interpretation_details
;complete structure determined,
Rietveld refinement,
RP = 0.132; wRP = 0.134
;

data_sm_isp_SD1628877-standardized_unitcell
#Cell Parameters
_cell_length_a 3.0799
_cell_length_b 3.0799
_cell_length_c 10.0822
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.305
_sm_length_ratio_ca 3.274
_cell_volume 82.8
_symmetry_space_group_name_H-M 'P63mc'
_symmetry_Int_Tables_number 186
_cell_formula_units_Z 4
_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
Si2 'Si' .2b .3m. 0.333333333333333 0.666666666666667 0.25 1 4 'tetrahedron, C4'
C2 'C' .2b .3m. 0.333333333333333 0.666666666666667 0.43538 1 4 'tetrahedron, Si4'
Si1 'Si' .2a .3m. 0 0 0 1 4 'tetrahedron, C4'
C1 'C' .2a .3m. 0 0 0.18961 1 4 'tetrahedron, Si4'

_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
C1 0.00383(3) 'Biso' ?
C2 0.00383(3) 'Biso' ?
Si1 0.00383(3) 'Biso' ?
Si2 0.00383(3) 'Biso' ?

data_sm_isp_SD1628877-published_cell
#Cell Parameters
_cell_length_a 3.07993
_cell_length_b 3.07993
_cell_length_c 10.08222(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.305
_sm_length_ratio_ca 3.274
_cell_volume 82.83
_symmetry_space_group_name_H-M 'P63mc'
_symmetry_Int_Tables_number 186
_cell_formula_units_Z 4

#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
C1 'C' .2a .3m. 0 0 0.18961(11) 1 ? '?'
C2 'C' .2b .3m. 0.333333333333333 0.666666666666667 0.43538(2) 1 ? '?'
Si1 'Si' .2a .3m. 0 0 0 1 ? '?'
Si2 'Si' .2b .3m. 0.333333333333333 0.666666666666667 0.25() 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
C1 0.00383(3) 'Biso' ?
C2 0.00383(3) 'Biso' ?
Si1 0.00383(3) 'Biso' ?
Si2 0.00383(3) 'Biso' ?

data_sm_isp_SD1628877-niggli_reduced_cell
#Cell Parameters
_cell_length_a 3.0799
_cell_length_b 3.0799
_cell_length_c 10.0822
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_sm_length_ratio_ab 1.000
_sm_length_ratio_bc 0.305
_sm_length_ratio_ca 3.274
_cell_volume 82.82
_symmetry_space_group_name_H-M ''
_symmetry_Int_Tables_number ?
_cell_formula_units_Z 4

#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
? ? ? ? ? ? ? ? ? ?

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