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MultiStructure.cif
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MultiStructure.cif
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#(C) 2012 by Fachinformationszentrum Karlsruhe. All rights reserved.
data_72545-ICSD
_database_code_ICSD 72545
_audit_creation_date 1994-01-19
_audit_update_record 2003-04-01
_chemical_name_systematic 'Lithium iron phosphate(V)'
_chemical_formula_structural 'Li Fe (P O4)'
_chemical_formula_sum 'Fe1 Li1 O4 P1'
_chemical_name_structure_type Mg2SiO4
_chemical_name_mineral Triphylite
_exptl_crystal_density_diffrn 3.6
_cell_measurement_temperature 298.
_publ_section_title
;
Multipole analysis of the electron density in triphylite, Li Fe P O4, using
X-ray diffraction data
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (39,1983-)' 1993 49 147 153 ASBSDK
loop_
_publ_author_name
'Strel'tsov, V.A.'
'Belokoneva, E.L.'
'Tsirel'son, V.G.'
'Hansen, N.K.'
_cell_length_a 10.332(4)
_cell_length_b 6.010(5)
_cell_length_c 4.692(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 291.35
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
_refine_ls_R_factor_all 0.017
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y, -z+1/2'
2 'x, -y+1/2, z'
3 '-x+1/2, y+1/2, z+1/2'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z'
7 'x+1/2, -y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Fe2+ 2
P5+ 5
O2- -2
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_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Li1 Li1+ 4 a 0 0 0 . 1. 0
Fe1 Fe2+ 4 c 0.28222(3) 0.25 0.97472(6) . 1. 0
P1 P5+ 4 c 0.09486(5) 0.25 0.4182(1) . 1. 0
O1 O2- 4 c 0.09678(15) 0.25 0.74279(29) . 1. 0
O2 O2- 4 c 0.45710(14) 0.25 0.20602(29) . 1. 0
O3 O2- 8 d 0.16558(10) 0.04646(16) 0.28478(21) . 1. 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
Li1 Li1+ 0.0210(21) 0.0146(18) 0.0144(19) -0.0037(16) -0.0010(14) -0.0043(14)
Fe1 Fe2+ 0.0059(1) 0.0059(1) 0.0069(1) 0 0.0004(1) 0
P1 P5+ 0.0054(2) 0.0056(1) 0.0042(1) 0 0.0002(1) 0
O1 O2- 0.0098(6) 0.0105(4) 0.0042(4) 0 0.0001(4) 0
O2 O2- 0.0050(5) 0.0108(5) 0.0077(5) 0 0.0007(4) 0
O3 O2- 0.0099(4) 0.0069(3) 0.0075(3) 0.0023(3) 0.0015(3) 0.0001(2)
#End of data_72545-ICSD
#(C) 2012 by Fachinformationszentrum Karlsruhe. All rights reserved.
data_56291-ICSD
_database_code_ICSD 56291
_audit_creation_date 2003-04-01
_audit_update_record 2006-04-01
_chemical_name_systematic 'Lithium iron phosphate(V)'
_chemical_formula_structural 'Li Fe (P O4)'
_chemical_formula_sum 'Fe1 Li1 O4 P1'
_chemical_name_structure_type Mg2SiO4
_chemical_name_mineral Triphylite
_exptl_crystal_density_diffrn 3.52
_publ_section_title
'Electron density distribution in synthetic triphylite Li Fe P O4'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Vestnik Moskovskogo Universiteta, Geologiya' 1990 45 93 99 VMUGAR
loop_
_publ_author_name
'Yakubovich, O.V.'
'Belokoneva, E.L.'
'Tsirel'son, V.G.'
'Urusov, V.S.'
_cell_length_a 10.332(4)
_cell_length_b 6.010(5)
_cell_length_c 4.787
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 297.25
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
_refine_ls_R_factor_all 0.0163
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y, -z+1/2'
2 'x, -y+1/2, z'
3 '-x+1/2, y+1/2, z+1/2'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z'
7 'x+1/2, -y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Fe2+ 2
P5+ 5
O2- -2
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_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Li1 Li1+ 4 a 0 0 0 . 1. 0
Fe1 Fe2+ 4 c 0.28221(2) 0.25 0.97473(1) . 1. 0
P1 P5+ 4 c 0.09485(3) 0.25 0.41921(7) . 1. 0
O1 O2- 4 c 0.0968(1) 0.25 0.7430(2) . 1. 0
O2 O2- 4 c 0.4567(1) 0.25 0.2060(2) . 1. 0
O3 O2- 8 d 0.16567(8) 0.0466(1) 0.2847(1) . 1. 0
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
Li1 Li1+ 1.7(1) 1.3(1) 1.1(1) -.27(9) -.09(8) -.39(7)
Fe1 Fe2+ 0.42(1) 0.42(1) 0.51(1) 0 0.03(1) 0
P1 P5+ 0.42(1) 0.42 0 0.01(1) 0 99.
O1 O2- 0.79(3) 0.86(2) 0.31(2) 0 0.00(2) 0
O2 O2- 0.42(2) 0.85(2) 0.66(2) 0 0.06(2) 0
O3 O2- 0.83(2) 0.56(1) 0.63(1) 0.21(1) 0.12(1) 0.00(1)
#End of data_56291-ICSD