
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_91496-ICSD
_database_code_ICSD 91496
_audit_creation_date 2002-10-01
_audit_update_record 2008-02-01
_chemical_name_common 'Lithium scandium diphosphate(V)'
_chemical_formula_structural 'Li Sc (P2 O7)'
_chemical_formula_sum 'Li1 O7 P2 Sc1'
_chemical_name_structure_type LiFe(P2O7)
_exptl_crystal_density_diffrn 2.74
_citation_title

;
Structural and conductivity studies in Li Fe P2 O7, Li Sc P2 O7 and Na Sc P2
O7
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Electrochemistry' 2000 4 146 152 JSSEFS
loop_
_citation_author_citation_id
_citation_author_name
primary 'Vitins, G.'
primary 'Kanepe, Z.'
primary 'Vitins, A.'
primary 'Ronis, J.'
primary 'Dindune, A.'
primary 'Lusis, A.'
_cell_length_a 7.021(2)
_cell_length_b 8.393(3)
_cell_length_c 4.940(1)
_cell_angle_alpha 90.
_cell_angle_beta 109.71(1)
_cell_angle_gamma 90.
_cell_volume 274.05
_cell_formula_units_Z 2
_space_group_name_H-M_alt 'P 1 21 1'
_space_group_IT_number 4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-x, y+1/2, -z'
2 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Sc3+ 3
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
Li1 Li1+ 2 a 0.337(2) 0.365(2) 0.804(1) 1.9 1.
Sc1 Sc3+ 2 a 0.268(1) 0 0.791(1) 0.3 1.
P1 P5+ 2 a 0.473(1) 0.679(1) 0.592(1) 0.3 1.
P2 P5+ 2 a 0.080(1) 0.790(1) 0.205(2) 0.3 1.
O1 O2- 2 a 0.130(2) 0.199(2) 0.884(3) 0.7 1.
O2 O2- 2 a 0.401(2) 0.190(2) 0.600(3) 0.7 1.
O3 O2- 2 a 0.496(2) 0.841(2) 0.762(3) 0.7 1.
O4 O2- 2 a 0.072(2) 0.935(2) 0.388(3) 0.7 1.
O5 O2- 2 a 0.115(2) 0.818(2) 0.925(3) 0.7 1.
O6 O2- 2 a 0.497(2) 0.035(2) 0.194(3) 0.7 1.
O7 O2- 2 a 0.232(2) 0.641(2) 0.384(3) 0.7 1.
#End of TTdata_91496-ICSD