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求助NH4V4O10的cif文件 已有1人参与
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求助NH4V4O10的cif文件 |
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jackyzfy
木虫之王 (知名作家)
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2楼2022-08-26 11:04:37
3楼2022-10-10 17:47:29
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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. https://www.paulingfile.com Unique LPF ID Number SD0556304 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 "NH4V4O10 ([NH4]V4O10) Crystal Structure" taken from SpringerMaterials (sm_isp_sd_0556304). ; _publ_section_references ;Théobald F., Vidonne A.: <i>Essai sur la structure de NH<sub>4</sub>V<sub>4</sub>O<sub>10</sub></i>. Bulletin de la Societe Chimique de France (1974) 2431-2433 (in French). ; #Phase classification _sm_phase_labels '[NH4]V4O10' _chemical_name_mineral '' _sm_chemical_compound_class 'oxide' _sm_phase_prototype 'Tl0.96 V4 O10 ' _sm_pearson_symbol 'mS30' _symmetry_Int_Tables_number 12 _sm_sample_details ;powder (determination of cell parameters) ; _sm_measurement_details ;film (determination of cell parameters), X-rays (determination of cell parameters) ; _sm_interpretation_details ;cell parameters determined and structure type assigned ; data_sm_isp_SD0556304-standardized_unitcell #Cell Parameters _cell_length_a 11.71 _cell_length_b 3.67 _cell_length_c 9.72 _cell_angle_alpha 90 _cell_angle_beta 101.5 _cell_angle_gamma 90 _sm_length_ratio_ab 3.191 _sm_length_ratio_bc 0.378 _sm_length_ratio_ca 0.830 _cell_volume 409.3 _symmetry_space_group_name_H-M 'C12/m1' _symmetry_Int_Tables_number 12 _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 O1 'O' .4i .m 0.1255 0 0.1274 1 ? '?' V1 'V' .4i .m 0.2921 0 0.1553 1 ? '?' O2 'O' .4i .m 0.3262 0 0.3168 1 ? '?' O3 'O' .4i .m 0.4397 0 0.0937 1 ? '?' V2 'V' .4i .m 0.5888 0 0.1533 1 ? '?' O4 'O' .4i .m 0.5989 0 0.3221 1 ? '?' O5 'O' .4i .m 0.7662 0 0.1128 1 ? '?' N1 'N' .2c .2/m 0 0 0.5 1 ? '?' _sm_atom_site_transformation ;No transformation from published to standardized cell parameters necessary. Atom coordinates assigned by editor. ; data_sm_isp_SD0556304-published_cell #Cell Parameters _cell_length_a 11.71(8) _cell_length_b 3.67(8) _cell_length_c 9.72(8) _cell_angle_alpha 90 _cell_angle_beta 101.5 _cell_angle_gamma 90 _sm_length_ratio_ab 3.191 _sm_length_ratio_bc 0.378 _sm_length_ratio_ca 0.830 _cell_volume 409.34 _symmetry_space_group_name_H-M 'C12/m1' _symmetry_Int_Tables_number 12 _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_SD0556304-niggli_reduced_cell #Cell Parameters _cell_length_a 3.67 _cell_length_b 6.1358 _cell_length_c 9.72 _cell_angle_alpha 100.967 _cell_angle_beta 90 _cell_angle_gamma 107.401 _sm_length_ratio_ab 0.598 _sm_length_ratio_bc 0.631 _sm_length_ratio_ca 2.649 _cell_volume 204.67 _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 ? ? ? ? ? ? ? ? ? ? |
4楼2022-10-12 15:43:21
5楼2022-11-26 14:14:04
jackyzfy
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6楼2022-11-27 11:43:23
