Inorganic Solid Phases

K12Li13[Cu20Cl(OH)24(H2O)12(P8W48O184)]·22H2O (K12Li13Cu20W48[PO4]8ClO152[OH]24[H2O]34, T = 153(2) K) Crystal Structure

General Information

  • Phase Label(s): K12Li13Cu20W48[PO4]8ClO152[OH]24[H2O]34
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tI718
  • Space Group: 87
  • Phase Prototype: K12Li13Cu20W48[PO4]8ClO152[OH]24[H2O]34
  • Measurement Detail(s): automatic diffractometer; 3941 (determination of cell parameters), automatic diffractometer; Bruker AXS D8 SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 153(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, chloride, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 255 variables; 5826 reflections; I > 2σ(I), R = 0.068; wR = 0.179
  • Sample Detail(s): sample prepared from CuCl2[H2O]2, K28Li5[H7P8W48O184][H2O]92, chemical analysis; K/Li/Cu/P ratio 3.4/0.8/8.8/8.6/1.6, single crystal (determination of cell parameters), single crystal, 0.06×0.07×0.09 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K12Li13Cu20W48[PO4]8ClO152[OH]24[H2O]34
  • Alphabetic Formula: ClCu20[H2O]34K12Li13O152[OH]24[PO4]8W48
  • Published Formula: K12Li13[Cu20Cl(OH)24(H2O)12(P8W48O184)]·22H2O
  • Refined Formula: ClCu20H92K12O242P8W48
  • Wyckoff Sequence: 87,i37h14fea
  • Z Formula Units: 2
  • Density: ρ = 3.26 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1420223

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

    Citation copied