Inorganic Solid Phases

Ba2ClCu(OH)[V2O7] (Ba2Cu[V2O7]Cl[OH]) Crystal Structure

General Information

  • Phase Label(s): Ba2Cu[V2O7]Cl[OH]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP56
  • Space Group: 62
  • Phase Prototype: Ba2Cu[V2O7]Cl[OH]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku R-AXIS RAPID II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071075 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, divanadate, chloride
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 68 variables; 1143 reflections, R = 0.135; wR = 0.310
  • Sample Detail(s): sample prepared from NH4VO3, CuCl2, Ba(Ac)2, LiCl, energy-dispersive X-ray analysis; Ba/Cl/Cu/V ratio 38(1)/21(2)/18(2)/33(1), twinned crystal (determination of cell parameters), twinned crystal, 0.04×0.05×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba2Cu[V2O7]Cl[OH]
  • Alphabetic Formula: Ba2ClCu[OH][V2O7]
  • Published Formula: Ba2ClCu(OH)[V2O7]
  • Refined Formula: Ba2ClCuHO8V2
  • Wyckoff Sequence: 62,d2c9a
  • Z Formula Units: 4
  • Density: ρ = 4.55 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1240291

  • 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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