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appolo(金币+8):谢谢！ 2010-08-31 14:45:30
data_16689-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 16689
_audit_creation_date 1980/01/01
_audit_update_record 2007/04/01
_chemical_name_systematic 'Lithium Trivanadium Oxide'
_chemical_formula_structural 'Li V3 O8'
_chemical_formula_sum 'Li1 O8 V3'
_publ_section_title
;
Crystal chemistry of non-stoichiometric pentavalent vanadium O
crystal structure of Li(1+X) V3 O8
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica (1,1948-23,1967)' 1957 10 261 267 ACCRA9
_publ_author_name 'Wadsley, A.D.'
_cell_length_a 6.68(2)
_cell_length_b 3.60(1)
_cell_length_c 12.03(2)
_cell_angle_alpha 90.
_cell_angle_beta 107.83
_cell_angle_gamma 90.
_cell_volume 275.4
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_symmetry_Int_Tables_number 11
_refine_ls_R_factor_all .12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y+.5, z'
2 '-x, -y, -z'
3 '-x, y+.5, -z'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
O2- -2
V5+ 5
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
Li1 Li1+ 2 e 0.494 0.25 0.69 1. 0
V1 V5+ 2 e 0.839(2) 0.25 0.536 1. 0
V2 V5+ 2 e 0.204(2) 0.25 0.077(8) 1. 0
V3 V5+ 2 e 0.069(4) 0.25 0.802(2) 1. 0
O1 O2- 2 e 0.075 0.25 0.458 1. 0
O2 O2- 2 e 0.879 0.25 0.928 1. 0
O3 O2- 2 e 0.796 0.25 0.675 1. 0
O4 O2- 2 e 0.422 0.25 0.188 1. 0
O5 O2- 2 e 0.616 0.25 0.438 1. 0
O6 O2- 2 e 0.286 0.25 0.956 1. 0
O7 O2- 2 e 0.225 0.25 0.725 1. 0
O8 O2- 2 e 0.992 0.25 0.175 1. 0
#End of data_16689-ICSD
data_67845-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 67845
_audit_creation_date 1995/01/10
_audit_update_record 2003/04/01
_chemical_name_systematic 'Tetralithium Trivanadium(IV) Oxide'
_chemical_formula_structural 'Li4 V3 O8'
_chemical_formula_sum 'Li4 O8 V3'
_publ_section_title
;
Structural characterization of Li1+x V3 O8 insertion electrodes by
single-crystal X-ray diffraction
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Solid State Ionics' 1993 62 297 307 SSIOD3
2 'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
1997 56 10707 10710 PRBMDO
_publ_author_name
;
de Picciotto, L.A.;Adendorff, K.T.;Liles, D.C.;Thackeray, M.M.
;
_cell_length_a 6.955
_cell_length_b 3.911
_cell_length_c 11.915
_cell_angle_alpha 90.
_cell_angle_beta 107.03
_cell_angle_gamma 90.
_cell_volume 309.89
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_symmetry_Int_Tables_number 11
_refine_ls_R_factor_all .124
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y+.5, z'
2 '-x, -y, -z'
3 '-x, y+.5, -z'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
O2- -2
V4+ 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_U_iso_or_equiv
V1 V4+ 2 e 0.8680(11) 0.25 0.5446(4) 1. 0 0
V2 V4+ 2 e 0.18881(10) 0.25 0.053(4) 1. 0 0
V3 V4+ 2 e 0.0492(10) 0.25 0.8059(4) 1. 0 0
Li1 Li1+ 2 e 0.289(12) 0.25 0.333(6) 1. 0 0.055(17)
Li2 Li1+ 2 e 0.648(8) 0.25 0.061(4) 1. 0 0.02(1)
Li3 Li1+ 2 e 0.775(13) 0.25 0.310(7) 1. 0 0.062(19)
O1 O2- 2 e 0.074(4) 0.25 0.451(2) 1. 0 0
O2 O2- 2 e 0.876(4) 0.25 0.933(1) 1. 0 0
O3 O2- 2 e 0.766(5) 0.25 0.685(2) 1. 0 0
O4 O2- 2 e 0.452(5) 0.25 0.179(2) 1. 0 0
O5 O2- 2 e 0.617(13) 0.25 0.443(1) 1. 0 0
O6 O2- 2 e 0.305(3) 0.25 0.946(2) 1. 0 0
O7 O2- 2 e 0.213(4) 0.25 0.701(2) 1. 0 0
O8 O2- 2 e 0.972(4) 0.25 0.177(2) 1. 0 0
Li4 Li1+ 2 e 0.426 0.25 0.59 1. 0 0
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
V1 V4+ 0.0681(41) 0.031(3) 0.041(3) 0 0.0043(3) 0
V2 V4+ 0.053(4) 0.021(3) 0.014(3) 0 0.012(3) 0
V3 V4+ 0.042(3) 0.033(3) 0.014(3) 0 0.007(2) 0
O1 O2- 0.046(13) 0.057(16) 0.019(11) 0 0.002(9) 0
O2 O2- 0.049(13) 0.030(12) 0.000(9) 0 0.008(8) 0
O3 O2- 0.093(19) 0.037(13) 0.003(9) 0 0.008(10) 0
O4 O2- 0.122(23) 0.041(14) 0.018(11) 0 0.039(13) 0
O5 O2- 0.023(10) 0.034(12) 0.013(9) 0 0.003(7) 0
O6 O2- 0.036(11) 0.043(13) 0.017(10) 0 0.011(9) 0
O7 O2- 0.053(13) 0.031(12) 0.021(10) 0 0.027(9) 0
O8 O2- 0.059(15) 0.045(14) 0.003(9) 0 0.014(9) 0
#End of data_67845-ICSD |
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