
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_30909-ICSD
_database_code_ICSD 30909
_audit_creation_date 1986-04-15
_audit_update_record 2000-07-15
_chemical_name_common 'Dibarium trilithium heptakis(catena-phosphate(V))'
_chemical_formula_structural 'Ba2 Li3 (P O3)7'
_chemical_formula_sum 'Ba2 Li3 O21 P7'
_exptl_crystal_density_diffrn 3.27
_citation_title

;
Crystal data and crystal structure of barium-lithium polyphosphate Ba2 Li3 (P
O3)7
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Kristallographie' 1984 169 73 82 ZEKRDZ
loop_
_citation_author_citation_id
_citation_author_name
primary 'El Horr, N.'
primary 'Bagieu, M.'
primary 'Guitel, J.C.'
primary 'Tordjman, I.'
_cell_length_a 18.0140(80)
_cell_length_b 8.535(3)
_cell_length_c 11.584(5)
_cell_angle_alpha 90.
_cell_angle_beta 104.48(2)
_cell_angle_gamma 90.
_cell_volume 1724.46
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P 1 21/a 1'
_space_group_IT_number 14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x+1/2, -y+1/2, z'
2 '-x, -y, -z'
3 '-x+1/2, y+1/2, -z'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2
P5+ 5
O2- -2
Li1+ 1
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
Ba1 Ba2+ 4 e 0.19763(2) 0.06603(5) 0.03603(4) 1.27(1) 1.
Ba2 Ba2+ 4 e 0.31271(2) 0.05386(6) 0.47231(4) 1.85(1) 1.
P1 P5+ 4 e 0.24685(10) 0.4382(2) 0.2449(2) 1.08(3) 1.
P2 P5+ 4 e 0.36346(10) 0.1604(2) 0.8819(2) 1.06(3) 1.
P3 P5+ 4 e 0.38374(10) 0.3995(2) 0.7060(2) 0.92(3) 1.
P4 P5+ 4 e 0.50673(11) 0.3746(2) 0.1618(2) 1.48(4) 1.
P5 P5+ 4 e 0.99209(9) 0.3658(2) 0.3333(2) 1.09(3) 1.
P6 P5+ 4 e 0.11307(9) 0.3945(2) 0.7848(2) 0.95(3) 1.
P7 P5+ 4 e 0.13803(10) 0.1460(2) 0.6184(2) 1.09(3) 1.
O1 O2- 4 e 0.1793(3) 0.0503(7) 0.7361(5) 1.44(10) 1.
O2 O2- 4 e 0.2492(3) 0.3497(7) 0.3559(5) 1.78(11) 1.
O3 O2- 4 e 0.2408(3) 0.3623(7) 0.1286(5) 2.18(12) 1.
O4 O2- 4 e 0.3227(3) 0.0589(7) 0.7660(4) 1.40(9) 1.
O5 O2- 4 e 0.4329(3) 0.0813(8) 0.9505(6) 2.40(12) 1.
O6 O2- 4 e 0.3934(7) 0.3061(9) 0.8213(6) 6.25(20) 1.
O7 O2- 4 e 0.3056(3) 0.2165(9) 0.9416(6) 2.72(14) 1.
O8 O2- 4 e 0.3880(3) 0.2950(8) 0.6063(5) 2.40(13) 1.
O9 O2- 4 e 0.3198(4) 0.5064(10) 0.6942(10) 6.72(20) 1.
O10 O2- 4 e 0.0397(4) 0.9983(9) 0.2614(6) 3.40(15) 1.
O11 O2- 4 e 0.0703(3) 0.2060(7) 0.1247(5) 2.13(12) 1.
O12 O2- 4 e 0.4643(3) 0.2681(8) 0.2327(6) 2.44(13) 1.
O13 O2- 4 e 0.4461(5) 0.4488(10) 0.0671(6) 4.02(17) 1.
O14 O2- 4 e 0.4669(3) 0.9815(7) 0.2539(5) 2.21(12) 1.
O15 O2- 4 e 0.4448(3) 0.1576(8) 0.4194(5) 1.88(11) 1.
O16 O2- 4 e 0.0768(3) 0.3703(7) 0.3760(5) 1.66(11) 1.
O17 O2- 4 e 0.0997(5) 0.2838(9) 0.6713(6) 4.54(17) 1.
O18 O2- 4 e 0.1115(3) 0.2992(7) 0.8901(5) 1.91(11) 1.
O19 O2- 4 e 0.3228(4) -0.0006(10) 0.2171(7) 4.25(17) 1.
O20 O2- 4 e 0.1957(3) 0.2027(8) 0.5583(6) 2.28(13) 1.
O21 O2- 4 e 0.0711(3) 0.0564(8) 0.5483(6) 2.35(12) 1.
Li1 Li1+ 4 e 0.4613(8) 0.355(2) 0.514(2) 2.34(31) 1.
Li2 Li1+ 4 e 0.1560(16) 0.228(3) 0.365(3) 5.38(62) 1.
Li3 Li1+ 4 e 0.0445(7) 0.365(2) -0.004(1) 1.71(27) 1.
#End of TTdata_30909-ICSD