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[求助]
求单斜相La2O2CO3的cif结构文件 已有1人参与
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XRD图谱分析为：PDF#48-1113 Cell=4.08x13.509x4.072<90x90.97x90> 实在查不到这种单斜相的cif文件，求大神帮助，谢谢 |
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2楼2022-03-23 10:58:19
rlafite
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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 SD1804813 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 "La2O2CO3 (La2[CO3]O2 hex) Crystal Structure" taken from SpringerMaterials (sm_isp_sd_1804813). ; _publ_section_references ;Olafsen A., Larsson A.K., Fjellvag H., Hauback B.C.: <i>On the Crystal Structure of Ln<sub>2</sub>O<sub>2</sub>CO<sub>3</sub> II (Ln= La and Nd)</i>. Journal of Solid State Chemistry <b>158</b> (2001) 14-24. ; #Phase classification _sm_phase_labels 'La2[CO3]O2 hex' _chemical_name_mineral '' _sm_chemical_compound_class 'carbonate, oxide' _sm_phase_prototype 'Nd2 [CO3 ]O2 ' _sm_pearson_symbol 'hP24' _symmetry_Int_Tables_number 194 _sm_sample_details ;sample prepared from La<sub>2</sub>O<sub>3</sub>, CO<sub>2</sub>, powder (determination of cell parameters) ; _sm_measurement_details ;automatic diffractometer (determination of cell parameters), neutrons; λ = 0.15528 nm (determination of cell parameters), <i>T</i> = 298 K (determination of cell parameters) ; _sm_interpretation_details ;cell parameters determined and structure type assigned ; data_sm_isp_SD1804813-standardized_unitcell #Cell Parameters _cell_length_a 4.0795 _cell_length_b 4.0795 _cell_length_c 15.953 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 0.256 _sm_length_ratio_ca 3.911 _cell_volume 229.9 _symmetry_space_group_name_H-M 'P63/mmc' _symmetry_Int_Tables_number 194 _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 C1 'C' .6h .mm2 0.13 0.26 0.25 0.333 ? '?' O1 'O' .6h .mm2 0.28 0.56 0.25 0.333 ? '?' La1 'La' .4f .3m. 0.333333333333333 0.666666666666667 0.0944 1 ? '?' O2 'O' .4f .3m. 0.333333333333333 0.666666666666667 0.557 1 ? '?' O3 'O' .4e .3m. 0 0 0.178 1 ? '?' _sm_atom_site_transformation ;No transformation from published to standardized cell parameters necessary. Atom coordinates assigned by editor. ; data_sm_isp_SD1804813-published_cell #Cell Parameters _cell_length_a 4.0795(3) _cell_length_b 4.0795(3) _cell_length_c 15.953(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 0.256 _sm_length_ratio_ca 3.911 _cell_volume 229.93 _symmetry_space_group_name_H-M 'P63/mmc' _symmetry_Int_Tables_number 194 _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_SD1804813-niggli_reduced_cell #Cell Parameters _cell_length_a 4.0795 _cell_length_b 4.0795 _cell_length_c 15.953 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _sm_length_ratio_ab 1.000 _sm_length_ratio_bc 0.256 _sm_length_ratio_ca 3.911 _cell_volume 229.93 _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 ? ? ? ? ? ? ? ? ? ? |
3楼2022-03-24 05:13:23
