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[求助]
求助CuTeS化合物的cif文件 已有1人参与
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求助CuTeS化合物的cif文件链接如下：https://materials.springer.com/i ... hic/docs/sd_1820457 万分感谢 |
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2楼2026-04-09 21:35:23
rlafite
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【答案】应助回帖
感谢参与，应助指数 +1
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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 SD1820457 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 "Cu10(Te6-xSx), Cu9.92Te4.32S1.76, phase B Crystal Structure" taken from SpringerMaterials (sm_isp_sd_1820457). ; _publ_section_references ;Karup Moller S.: <i>Phases and phase relations in the Cu-Te-S system at temperatures between 350 and 900 °C</i>. Neues Jahrbuch fur Mineralogie, Abhandlungen <b>166</b> (1994) 113-136. ; #Phase classification _sm_phase_labels 'Cu6Te3S rt' _chemical_name_mineral '' _sm_chemical_compound_class 'sulfide; telluride' _sm_phase_prototype 'Cu6 Te3 S' _sm_pearson_symbol 'cP180' _symmetry_Int_Tables_number 198 _sm_sample_details ; ; _sm_measurement_details ; ; _sm_interpretation_details ; ; data_sm_isp_SD1820457-standardized_unitcell #Cell Parameters _cell_length_a 14.609 _cell_length_b 14.609 _cell_length_c 14.609 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 1.000 _sm_length_ratio_ca 1.000 _cell_volume 3117.9 _symmetry_space_group_name_H-M '?' _symmetry_Int_Tables_number ? _cell_formula_units_Z 10 _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 ? ? ? ? ? ? ? ? ? ? data_sm_isp_SD1820457-published_cell #Cell Parameters _cell_length_a 14.609(44) _cell_length_b 14.609(44) _cell_length_c 14.609(44) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 1.000 _sm_length_ratio_ca 1.000 _cell_volume 3117.89 _symmetry_space_group_name_H-M '?' _symmetry_Int_Tables_number ? _cell_formula_units_Z 10 #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_SD1820457-niggli_reduced_cell #Cell Parameters _cell_length_a 12.6518 _cell_length_b 12.6518 _cell_length_c 12.6518 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 1.000 _sm_length_ratio_ca 1.000 _cell_volume 1558.97 _symmetry_space_group_name_H-M '?' _symmetry_Int_Tables_number ? _cell_formula_units_Z 10 #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_SD1820457-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 '<i>d</i>' 5.896 'd' 0.5896 2 2 1 1 'Cu Kα' '' '<i>d</i>' 5.098 'd' 0.5098 4 2 2 0 'Cu Kα' '' '<i>d</i>' 4.564 'd' 0.4564 1 3 1 0 'Cu Kα' '' '<i>d</i>' 3.596 'd' 0.3596 4 4 0 0 'Cu Kα' '' '<i>d</i>' 3.220 'd' 0.3220 10 4 2 0 'Cu Kα' '' '<i>d</i>' 3.063 'd' 0.3063 2 3 3 2 'Cu Kα' '' '<i>d</i>' 2.939 'd' 0.2939 6 4 2 2 'Cu Kα' '' '<i>d</i>' 2.825 'd' 0.2825 6 4 3 1 'Cu Kα' 'additional indices 5 1 0' '<i>d</i>' 2.547 'd' 0.2547 5 4 4 0 'Cu Kα' '' '<i>d</i>' 2.337 'd' 0.2337 4 5 3 2 'Cu Kα' 'additional indices 6 1 1' '<i>d</i>' 2.277 'd' 0.2277 4 6 2 0 'Cu Kα' '' '<i>d</i>' 2.223 'd' 0.2223 4 5 4 1 'Cu Kα' '' '<i>d</i>' 2.082 'd' 0.2082 6 4 4 4 'Cu Kα' '' '<i>d</i>' 1.998 'd' 0.1998 9 6 4 0 'Cu Kα' '' '<i>d</i>' 1.926 'd' 0.1926 8 6 4 2 'Cu Kα' '' '<i>d</i>' 1.893 'd' 0.1893 1 7 3 0 'Cu Kα' '' '<i>d</i>' 1.800 'd' 0.1800 6 8 0 0 'Cu Kα' '' '<i>d</i>' 1.612 'd' 0.1612 1 8 4 0 'Cu Kα' '' '<i>d</i>' 1.573 'd' 0.1573 4 9 2 1 'Cu Kα' '' '<i>d</i>' 1.536 'd' 0.1536 1 7 5 4 'Cu Kα' '' '<i>d</i>' 1.413 'd' 0.1413 1 9 4 3 'Cu Kα' '' |
3楼2026-04-09 23:47:53