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19880606xc金虫 (初入文坛)
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[求助]
求助MoO2Cl2 的单晶结构CIF文件 已有1人参与
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| 求助，寻求 纯相 MoO2Cl2 的晶体CIF文件，不要任何溶剂或配体，感谢 |
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rlafite
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感谢参与，应助指数 +1
19880606xc: 金币+50, ★★★★★最佳答案, 非常感谢 2026-03-14 23:45:12
感谢参与，应助指数 +1
19880606xc: 金币+50, ★★★★★最佳答案, 非常感谢 2026-03-14 23:45:12
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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 SD1939177 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 "MoO2Cl2 Crystal Structure" taken from SpringerMaterials (sm_isp_sd_1939177). ; _publ_section_references ;Atovmyan L.O., Aliev Z.G., Tarakanov B.M.: <i>The crystal structure of MoO<sub>2</sub>Cl<sub>2</sub> and WO<sub>2</sub>I<sub>2</sub></i>. Journal of Structural Chemistry (translated from Zhurnal Strukturnoi Khimii) <b>9</b> (1968) 985-986. ; #Phase classification _sm_phase_labels 'MoCl2O2' _chemical_name_mineral '' _sm_chemical_compound_class 'chloride; oxide' _sm_phase_prototype 'WCl2 O2 ' _sm_pearson_symbol 'oI32' _symmetry_Int_Tables_number 71 _sm_sample_details ; ; _sm_measurement_details ; ; _sm_interpretation_details ; ; data_sm_isp_SD1939177-standardized_unitcell #Cell Parameters _cell_length_a 3.9 _cell_length_b 3.9 _cell_length_c 13.7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 0.285 _sm_length_ratio_ca 3.513 _cell_volume 208.4 _symmetry_space_group_name_H-M 'Immm' _symmetry_Int_Tables_number 71 _cell_formula_units_Z 2 _sm_cell_transformation ;new axes b,a,-c ; #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 Cl1 'Cl' .16o .1 0.014 0.0304 0.1618 0.250 ? '?' Mo1 'Mo' .8n ...m 0.066 0.053 0 0.250 ? '?' O1 'O' .4h .m2m 0 0.472 0.5 0.500 ? '?' O2 'O' .4f .2mm 0.04 0.5 0 0.500 ? '?' data_sm_isp_SD1939177-published_cell #Cell Parameters _cell_length_a 3.9 _cell_length_b 3.9 _cell_length_c 13.7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 0.285 _sm_length_ratio_ca 3.513 _cell_volume 208.38 _symmetry_space_group_name_H-M 'Immm' _symmetry_Int_Tables_number 71 _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_SD1939177-niggli_reduced_cell #Cell Parameters _cell_length_a 3.9 _cell_length_b 3.9 _cell_length_c 7.3843 _cell_angle_alpha 105.312 _cell_angle_beta 105.312 _cell_angle_gamma 90 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 0.528 _sm_length_ratio_ca 1.893 _cell_volume 104.19 _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 ? ? ? ? ? ? ? ? ? ? |
2楼2026-03-14 00:22:00
