
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_2149-ICSD
_database_code_ICSD 2149
_audit_creation_date 1980-01-01
_audit_update_record 2012-08-01
_chemical_name_common 'Dicopper dilithium cyclo-hexaphosphate'
_chemical_formula_structural 'Cu2 Li2 P6 O18'
_chemical_formula_sum 'Cu2 Li2 O18 P6'
_exptl_crystal_density_diffrn 3.04
_citation_title
"Structure cristalline de l'hexametaphosphate de cuivrelithium, C U L P6 O18"
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary

;
Acta Crystallographica, Section B: Structural Crystallography and Crystal
Chemistry
; 1974 30 2118 2121 ACBCAR
loop_
_citation_author_citation_id
_citation_author_name
primary 'Laugt, M.'
primary 'Durif, A.'
_cell_length_a 9.485(2)
_cell_length_b 9.419(2)
_cell_length_c 9.379(2)
_cell_angle_alpha 111.73(2)
_cell_angle_beta 106.25(2)
_cell_angle_gamma 106.80(2)
_cell_volume 670.96
_cell_formula_units_Z 2
_space_group_name_H-M_alt 'P -1'
_space_group_IT_number 2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-x, -y, -z'
2 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 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
Cu1 Cu2+ 2 i 0.21530(3) 0.29355(3) 0.09956(3) . 1.
Cu2 Cu2+ 2 i 0.28215(3) 0.22993(3) 0.74299(3) . 1.
P1 P5+ 2 i 0.64763(5) 0.39524(6) 0.00868(6) . 1.
P2 P5+ 2 i 0.84434(6) 0.21520(6) 0.95098(6) . 1.
P3 P5+ 2 i 0.92277(6) 0.08589(6) 0.18818(6) . 1.
P4 P5+ 2 i 0.90004(5) 0.14995(6) 0.51624(6) . 1.
P5 P5+ 2 i 0.70537(5) 0.33580(6) 0.57761(6) . 1.
P6 P5+ 2 i 0.59043(6) 0.43079(6) 0.31515(6) . 1.
O1 O2- 2 i 0.8081(2) 0.3784(2) 0.0106(2) . 1.
O2 O2- 2 i 0.8436(2) 0.1775(2) 0.1028(2) . 1.
O3 O2- 2 i 0.9217(2) 0.1806(2) 0.3676(2) . 1.
O4 O2- 2 i 0.8636(2) 0.3035(2) 0.6104(2) . 1.
O5 O2- 2 i 0.7067(2) 0.3887(2) 0.4343(2) . 1.
O6 O2- 2 i 0.6322(2) 0.3611(2) 0.1572(2) . 1.
O7 O2- 2 i 0.5057(2) 0.2551(2) 0.8442(2) . 1.
O8 O2- 2 i 0.3253(2) 0.4275(2) 0.9590(2) . 1.
O9 O2- 2 i 0.0098(2) 0.2716(2) 0.9590(2) . 1.
O10 O2- 2 i 0.7060(2) 0.0746(2) 0.7866(2) . 1.
O11 O2- 2 i 0.1969(2) 0.0975(2) 0.9017(2) . 1.
O12 O2- 2 i 0.0928(2) 0.1315(2) 0.2090(2) . 1.
O13 O2- 2 i 0.2484(2) 0.0149(2) 0.5586(2) . 1.
O14 O2- 2 i 0.0541(2) 0.1717(2) 0.6358(2) . 1.
O15 O2- 2 i 0.2584(2) 0.5166(2) 0.2644(2) . 1.
O16 O2- 2 i 0.5564(2) 0.1760(2) 0.5066(2) . 1.
O17 O2- 2 i 0.3568(2) 0.3837(2) 0.6099(2) . 1.
O18 O2- 2 i 0.4175(2) 0.3144(2) 0.2625(2) . 1.
Li1 Li1+ 2 i 0.3156(6) 0.1610(7) 0.3626(7) 1.95 1.
Li2 Li1+ 2 i 0.4996(5) 0.0662(5) 0.6546(5) 1.264 1.
#End of TTdata_2149-ICSD