
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_635-ICSD
_database_code_ICSD 635
_audit_creation_date 1980-01-01
_audit_update_record 2011-08-01
_chemical_name_common 'Dilithium mercury tetrakis(catena-phosphate(V))'
_chemical_formula_structural 'Li2 Hg (P O3)4'
_chemical_formula_sum 'Hg1 Li2 O12 P4'
_exptl_crystal_density_diffrn 3.92
_citation_title

;
Structures cristallines des polyphosphates de cadmium-lithium et de
mercure-lithium Cd Li2 (P O3)4 et Hg Li2 (P O3)4
;
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
; 1976 32 2953 2956 ACBCAR
loop_
_citation_author_citation_id
_citation_author_name
primary 'Averbuch-Pouchot, M.T.'
primary 'Tordjman, I.'
primary 'Guitel, J.C.'
_cell_length_a 9.525(2)
_cell_length_b 9.989(3)
_cell_length_c 9.461(2)
_cell_angle_alpha 90.
_cell_angle_beta 92.01
_cell_angle_gamma 90.
_cell_volume 899.62
_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
Hg2+ 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
Hg1 Hg2+ 4 e 0.51198(3) 0.30962(4) 0.25329(5) . 1.
P1 P5+ 4 e 0.2275(2) 0.4653(2) 0.2366(3) . 1.
P2 P5+ 4 e 0.2996(2) 0.1012(2) 0.4940(3) . 1.
P3 P5+ 4 e 0.3027(2) 0.9024(2) 0.2674(3) . 1.
P4 P5+ 4 e 0.2944(2) 0.1068(2) 0.0359(3) . 1.
O1 O2- 4 e 0.1818(7) 0.3270(7) 0.2636(9) . 1.
O2 O2- 4 e 0.3828(7) 0.4860(7) 0.2415(9) . 1.
O3 O2- 4 e 0.1580(7) 0.5636(7) 0.3439(8) . 1.
O4 O2- 4 e 0.1588(7) 0.5144(9) 0.0930(9) . 1.
O5 O2- 4 e 0.1454(7) 0.1146(7) 0.4778(8) . 1.
O6 O2- 4 e 0.3947(7) 0.2137(7) 0.4612(8) . 1.
O7 O2- 4 e 0.8490(7) 0.5320(8) 0.4178(8) . 1.
O8 O2- 4 e 0.1485(6) 0.8861(7) 0.2567(8) . 1.
O9 O2- 4 e 0.3947(7) 0.7843(7) 0.2469(9) . 1.
O10 O2- 4 e 0.8518(7) 0.4781(8) 0.1683(8) . 1.
O11 O2- 4 e 0.1391(7) 0.1167(8) 0.0375(8) . 1.
O12 O2- 4 e 0.3822(8) 0.2290(7) 0.0342(8) . 1.
Li1 Li1+ 4 e 0.004(2) 0.832(2) 0.390(2) . 1.
Li2 Li1+ 4 e 0.005(2) 0.827(2) 0.104(4) . 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_beta_11
_atom_site_aniso_beta_22
_atom_site_aniso_beta_33
_atom_site_aniso_beta_12
_atom_site_aniso_beta_13
_atom_site_aniso_beta_23
Hg1 Hg2+ 0.00268(2) 0.00293(3) 0.00336(4) 0.00116(3) 0.00017(2) 0.00011(4)
P1 P5+ 0.00201(20) 0.00182(20) 0.00192(28) 0.00003(15) 0.00037(16) 0.00021(17)
P2 P5+ 0.00224(19) 0.00192(20) 0.00240(29) 0.00022(16) 0.00041(16) 0.00015(18)
P3 P5+ 0.00195(19) 0.00170(18) 0.00254(28) 0.00007(15) 0.00042(17) 0.00014(18)
P4 P5+ 0.00266(20) 0.00207(20) 0.00200(28) 0.00005(16) 0.00010(17) 0.00001(18)
O1 O2- 0.00455(64) 0.00162(66) 0.00530(94) -0.00128(49) 0.00063(56) 0.00104(56)
O2 O2- 0.00262(59) 0.00235(59) 0.00606(98) 0.00039(48) 0.00068(55) 0.00016(61)
O3 O2- 0.00409(65) 0.00267(62) 0.00205(85) 0.00047(50) -0.00006(52) -0.00058(55)
O4 O2- 0.00274(60) 0.00310(65) 0.00460(99) 0.00065(49) -0.00007(54) -0.00017(60)
O5 O2- 0.00402(64) 0.00337(75) 0.00397(94) -0.00199(51) 0.00015(55) 0.00047(58)
O6 O2- 0.00433(68) 0.00294(67) 0.00289(95) -0.00061(53) -0.00077(56) 0.00044(61)
O7 O2- 0.00208(56) 0.00261(61) 0.00440(92) -0.00063(47) 0.00068(52) -0.00022(58)
O8 O2- 0.00390(63) 0.00216(64) 0.00449(94) 0.00096(47) 0.00001(56) -0.00053(55)
O9 O2- 0.00376(65) 0.00490(75) 0.00162(84) -0.00024(54) 0.00059(51) -0.00170(63)
O10 O2- 0.00310(63) 0.00423(73) 0.00354(95) 0.00064(53) 0.00101(56) -0.00041(63)
O11 O2- 0.00540(73) 0.00250(59) 0.00306(96) -0.00081(53) -0.00012(60)
0.00081(58)
O12 O2- 0.00303(65) 0.0076(10) 0.00190(92) -0.00006(61) 0.00036(53) 0.00098(75)
Li1 Li1+ 0.0034(15) 0.0047(21) 0.0040(23) 0.0007(14) 0.0026(13) -0.0007(19)
Li2 Li1+ 0.0048(19) 0.0073(27) 0.0081(29) 0.0006(19) -0.0015(18) -0.0032(27)
#End of TTdata_635-ICSD