
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_50950-ICSD
_database_code_ICSD 50950
_audit_creation_date 2000-12-16
_audit_update_record 2007-04-01
_chemical_name_common 'Lithium zinc phosphate(V)'
_chemical_formula_structural 'Li Zn (P O4)'
_chemical_formula_sum 'Li1 O4 P1 Zn1'
_chemical_name_structure_type Î±-LiZnPO4
_exptl_crystal_density_diffrn 3.29
_citation_title

;
A new polymorph of lithium zinc phosphate with the cristobalite-type framework
topology
;
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 Chemistry' 1998 138 126 130 JSSCBI
loop_
_citation_author_citation_id
_citation_author_name
primary 'Bu Xianhui'
primary 'Gier, T.E.'
primary 'Stucky, G.D.'
_cell_length_a 17.29619(10)
_cell_length_b 9.7753(1)
_cell_length_c 16.1989(2)
_cell_angle_alpha 90.
_cell_angle_beta 98.953(1)
_cell_angle_gamma 90.
_cell_volume 2705.47
_cell_formula_units_Z 32
_space_group_name_H-M_alt 'C 1 c 1'
_space_group_IT_number 9
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, -y, z+1/2'
2 'x, y, z'
3 'x+1/2, -y+1/2, z+1/2'
4 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 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_U_iso_or_equiv
_atom_site_occupancy
Zn1 Zn2+ 4 a 0.5756(1) 0.6921(1) 0.8723(1) 0.009(1) 1.
Zn2 Zn2+ 4 a 0.8263(1) 0.4450(1) 0.8730(1) 0.009(1) 1.
Zn3 Zn2+ 4 a 0.6645(1) 0.6603(1) 0.6222(1) 0.009(1) 1.
Zn4 Zn2+ 4 a 0.6077(1) 0.1621(1) 0.8726(1) 0.009(1) 1.
Zn5 Zn2+ 4 a 0.4429(1) 0.9383(1) 0.6211(1) 0.010(1) 1.
Zn6 Zn2+ 4 a 0.4169(1) 0.4091(1) 0.6208(1) 0.010(1) 1.
Zn7 Zn2+ 4 a 0.3570(1) 0.4111(1) 0.8711(1) 0.009(1) 1.
Zn8 Zn2+ 4 a 0.6955(1) 0.1851(1) 0.6216(1) 0.009(1) 1.
P1 P5+ 4 a 0.5084(1) 0.4065(2) 0.8090(1) 0.007(1) 1.
P2 P5+ 4 a 0.7605(1) 0.1582(2) 0.8092(1) 0.007(1) 1.
P3 P5+ 4 a 0.3527(1) 0.6868(2) 0.5583(1) 0.006(1) 1.
P4 P5+ 4 a 0.7303(1) 0.6872(2) 0.8112(1) 0.007(1) 1.
P5 P5+ 4 a 0.8232(1) 0.6582(2) 0.5602(1) 0.007(1) 1.
P6 P5+ 4 a 0.9814(1) 0.4375(2) 0.8107(1) 0.007(1) 1.
P7 P5+ 4 a 0.5751(1) 0.4073(2) 0.5602(1) 0.007(1) 1.
P8 P5+ 4 a 0.6010(1) 0.9364(2) 0.5586(1) 0.007(1) 1.
O1 O2- 4 a 0.5163(2) 0.5610(4) 0.7949(2) 0.011(1) 1.
O2 O2- 4 a 0.5013(2) 0.8387(4) 0.8850(2) 0.011(1) 1.
O3 O2- 4 a 0.6141(2) 0.6237(4) 0.9829(2) 0.012(1) 1.
O4 O2- 4 a 0.6620(2) 0.7810(4) 0.8269(2) 0.010(1) 1.
O5 O2- 4 a 0.7663(2) 0.3132(4) 0.7967(2) 0.011(1) 1.
O6 O2- 4 a 0.9134(2) 0.5298(4) 0.8270(2) 0.010(1) 1.
O7 O2- 4 a 0.7525(2) 0.5916(4) 0.8876(2) 0.012(1) 1.
O8 O2- 4 a 0.8628(2) 0.3772(4) 0.9840(2) 0.012(1) 1.
O9 O2- 4 a 0.7052(2) 0.5945(5) 0.7337(2) 0.012(1) 1.
O10 O2- 4 a 0.7400(2) 0.6012(4) 0.5485(2) 0.011(1) 1.
O11 O2- 4 a 0.6279(2) 0.8489(4) 0.6374(2) 0.011(1) 1.
O12 O2- 4 a 0.5688(2) 0.5622(4) 0.5737(2) 0.010(1) 1.
O13 O2- 4 a 0.7208(2) 0.1242(4) 0.8854(2) 0.013(1) 1.
O14 O2- 4 a 0.5521(2) 0.0248(4) 0.7983(2) 0.011(1) 1.
O15 O2- 4 a 0.5905(2) 0.3410(4) 0.8202(2) 0.012(1) 1.
O16 O2- 4 a 0.5803(2) 0.8380(4) 0.4842(2) 0.012(1) 1.
O17 O2- 4 a 0.9594(2) 0.3496(4) 0.7317(2) 0.011(1) 1.
O18 O2- 4 a 0.5306(2) 0.0213(4) 0.5739(2) 0.010(1) 1.
O19 O2- 4 a 0.3745(2) 0.0939(5) 0.6366(2) 0.010(1) 1.
O20 O2- 4 a 0.4180(2) 0.7856(4) 0.5415(2) 0.010(1) 1.
O21 O2- 4 a 0.4535(2) 0.3441(5) 0.7351(2) 0.012(1) 1.
O22 O2- 4 a 0.8197(2) 0.8147(4) 0.5729(2) 0.012(1) 1.
O23 O2- 4 a 0.3817(2) 0.5952(5) 0.6342(2) 0.012(1) 1.
O24 O2- 4 a 0.4922(2) 0.3456(4) 0.5495(2) 0.011(1) 1.
O25 O2- 4 a 0.4703(2) 0.3773(4) 0.8873(2) 0.012(1) 1.
O26 O2- 4 a 0.3002(2) 0.2753(4) 0.7958(2) 0.010(1) 1.
O27 O2- 4 a 0.3305(2) 0.5911(4) 0.4835(2) 0.012(1) 1.
O28 O2- 4 a 0.3424(2) 0.5944(4) 0.8209(2) 0.010(1) 1.
O29 O2- 4 a 0.7078(2) 0.0987(5) 0.7316(2) 0.012(1) 1.
O30 O2- 4 a 0.2817(2) 0.7706(4) 0.5746(2) 0.010(1) 1.
O31 O2- 4 a 0.6286(2) 0.3448(5) 0.6360(3) 0.013(1) 1.
O32 O2- 4 a 0.6670(2) 0.0333(4) 0.5422(2) 0.009(1) 1.
Li1 Li1+ 4 a 0.8875(8) 0.6831(9) 0.7480(8) 0.016(2) 1.
Li2 Li1+ 4 a 0.4205(5) 0.6612(10) 0.7475(5) 0.011(2) 1.
Li3 Li1+ 4 a 0.6667(5) 0.4074(10) 0.7471(6) 0.011(2) 1.
Li4 Li1+ 4 a 0.6395(5) 0.9392(12) 0.7462(5) 0.013(2) 1.
Li5 Li1+ 4 a 0.7271(5) 0.4130(11) 0.4979(6) 0.012(2) 1.
Li6 Li1+ 4 a 0.4762(5) 0.8359(11) 0.9971(6) 0.013(2) 1.
Li7 Li1+ 4 a 0.5053(5) 0.6922(10) 0.4971(6) 0.013(2) 1.
Li8 Li1+ 4 a 0.2565(6) 0.4447(10) 0.4965(6) 0.013(2) 1.
#End of TTdata_50950-ICSD