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李小爾BVB新蟲 (初入文壇)
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[求助]
求4H-SiC與6H-SiC的cif文件，哪位大神發(fā)一個唄！萬分感謝。 已有1人參與
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| 求4H-SiC與6H-SiC的cif文件，哪位大神發(fā)一個唄！萬分感謝。 |
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李小爾BVB(漫天飄雪代發(fā)): 金幣+10 2023-07-26 22:48:44
李小爾BVB(漫天飄雪代發(fā)): 金幣+10 2023-07-26 22:48:44
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~~~~~~~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.: <i>Debye temperature of 4H-SiC determined by X-ray powder diffraction</i>. Powder Diffraction <b>24</b> (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), <i>T</i> = 297 K (determination of cell and structural parameters) ; _sm_interpretation_details ;complete structure determined, Rietveld refinement, <i>R</i><sub>P</sub> = 0.132; <i>wR</i><sub>P</sub> = 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, C<sub>4</sub>' C2 'C' .2b .3m. 0.333333333333333 0.666666666666667 0.43538 1 4 'tetrahedron, Si<sub>4</sub>' Si1 'Si' .2a .3m. 0 0 0 1 4 'tetrahedron, C<sub>4</sub>' C1 'C' .2a .3m. 0 0 0.18961 1 4 'tetrahedron, Si<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 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 ? ? ? ? ? ? ? ? ? ? |
4樓2023-07-22 02:27:56
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李小爾BVB(漫天飄雪代發(fā)): 金幣+10 2023-07-26 22:49:09
李小爾BVB(漫天飄雪代發(fā)): 金幣+10 2023-07-26 22:49:09
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~~~~~~~~~~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.: <i>Silicon carbide crystals grown in nitrogen atmosphere</i>. Mineralogical Journal <b>4</b> (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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