Inorganic Solid Phases

LiCu2[BP2O8(OH)2] (LiCu2B[PO4]2[OH]2 orth) Crystal Structure

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General Information

  • Phase Label(s): LiCu2B[PO4]2[OH]2 orth
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: oP64
  • Space Group: 19
  • Phase Prototype: LiCu2B[PO4]2[OH]2
  • Measurement Detail(s): automatic diffractometer; 1828 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 296(2) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, orthophosphate
  • Interpretation Detail(s): complete structure determined; absolute structure determined, full-matrix least-squares refinement on F2; 146 variables; 1770 reflections; I > 2σ(I), R = 0.0172; wR = 0.0468
  • Sample Detail(s): sample prepared from H3BO3, LiH2PO4, Cu(CH3COO)2[H2O], inductive coupled plasma method; 34.62 wt.% Cu, 17.25 wt.% P, 2.98 wt.% B, 2.00 wt.% Li, single crystal (determination of cell parameters), single crystal, 0.13×0.14×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: LiCu2B[PO4]2[OH]2
  • Alphabetic Formula: BCu2Li[OH]2[PO4]2
  • Published Formula: LiCu2[BP2O8(OH)2]
  • Refined Formula: BCu2H2LiO10P2
  • Wyckoff Sequence: 19,a16
  • Z Formula Units: 4
  • Density: ρ = 3.32 Mg·m−3
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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_1140751

  • 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)

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