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求磷酸鈦鋰的CIF文件 已有1人參與
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RTRTRT 化學(xué)式:LiTi(PO4)3 Highscore的Reference code:00-035-0754 space group:R-3c,space group number:167 |

新蟲 (初入文壇)
新蟲 (小有名氣)
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data_95979-ICSD _database_code_ICSD 95979 _audit_creation_date 2004/04/01 _chemical_name_systematic ; Lithium Dititanium Tris(phosphate(V)) ; _chemical_formula_structural 'Li Ti2 (P O4)3' _chemical_formula_sum 'Li1 O12 P3 Ti2' _publ_section_title ; On the structure of Li3 Ti2 (P O4)3 ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Materials Chemistry' 2002 12 2971 2978 JMACEP _publ_author_name ; Aatiq, A.; Menetrier, M.; Croguennec, L.; Suard, E.; Delmas, C. ; _cell_length_a 8.5110(1) _cell_length_b 8.5110(1) _cell_length_c 20.843(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1307.53 _cell_formula_units_Z 6 _symmetry_space_group_name_H-M 'R -3 c H' _symmetry_Int_Tables_number 167 _refine_ls_R_factor_all .0399 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x-y, -y, -z+.5' 2 '-x, -x+y, -z+.5' 3 'y, x, -z+.5' 4 'x-y, x, -z' 5 'y, -x+y, -z' 6 '-x, -y, -z' 7 '-x+y, y, z+.5' 8 'x, x-y, z+.5' 9 '-y, -x, z+.5' 10 '-x+y, -x, z' 11 '-y, x-y, z' 12 'x, y, z' 13 'x-y+.6666, -y+.3333, -z+.8333' 14 'x-y+.3333, -y+.6666, -z+.1666' 15 '-x+.6666, -x+y+.3333, -z+.8333' 16 '-x+.3333, -x+y+.6666, -z+.1666' 17 'y+.6666, x+.3333, -z+.8333' 18 'y+.3333, x+.6666, -z+.1666' 19 'x-y+.6666, x+.3333, -z+.3333' 20 'x-y+.3333, x+.6666, -z+.6666' 21 'y+.6666, -x+y+.3333, -z+.3333' 22 'y+.3333, -x+y+.6666, -z+.6666' 23 '-x+.6666, -y+.3333, -z+.3333' 24 '-x+.3333, -y+.6666, -z+.6666' 25 '-x+y+.6666, y+.3333, z+.8333' 26 '-x+y+.3333, y+.6666, z+.1666' 27 'x+.6666, x-y+.3333, z+.8333' 28 'x+.3333, x-y+.6666, z+.1666' 29 '-y+.6666, -x+.3333, z+.8333' 30 '-y+.3333, -x+.6666, z+.1666' 31 '-x+y+.6666, -x+.3333, z+.3333' 32 '-x+y+.3333, -x+.6666, z+.6666' 33 '-y+.6666, x-y+.3333, z+.3333' 34 '-y+.3333, x-y+.6666, z+.6666' 35 'x+.6666, y+.3333, z+.3333' 36 'x+.3333, y+.6666, z+.6666' loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1 O2- -2 P5+ 5 Ti4+ 4 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_B_iso_or_equiv Li1 Li1+ 6 b 0. 0. 0. 1. 0 4.8(9) Ti1 Ti4+ 12 c 0. 0. 0.1421(6) 1. 0 0.7(1) P1 P5+ 18 e 0.2903(7) 0. 0.250 1. 0 0.5(1) O1 O2- 36 f 0.1850(6) 0.9960(7) 0.1901(1) 1. 0 0.94(6) O2 O2- 36 f 0.1884(6) 0.1641(5) 0.0810(2) 1. 0 0.69(6) #End of data_95979-ICSD |
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