Inorganic Solid Phases

K2[Cu(H2O)6](SO4)2x(SeO4)2−2x, x= 0.78 (K2Cu[SeO4][SO4][H2O]6) Crystal Structure

General Information

  • Phase Label(s): K2Cu[SeO4][SO4][H2O]6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP58
  • Space Group: 14
  • Phase Prototype: K2Cu[SeO4]1.66[SO4]0.34[H2O]6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 270 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate, tetraoxoselenate(VI), hydrate
  • Interpretation Detail(s): complete structure determined; composition dependence studied; temperature dependence studied, full-matrix least-squares refinement; 158 variables; 2908 reflections; I > 4σ(I), R = 0.028; wR = 0.039
  • Sample Detail(s): sample prepared from K2(Cu[H2O]6)[SO4]2, K2(Cu[H2O]6)[SeO4]2, single crystal (determination of cell parameters), single crystal, 0.80 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: K2Cu[SeO4]0.44[SO4]1.56[H2O]6
  • Alphabetic Formula: Cu[H2O]6K2[SO4]1.56[SeO4]0.44
  • Published Formula: K2[Cu(H2O)6](SO4)2x(SeO4)2−2x, x= 0.78
  • Refined Formula: CuH12K2O14S1.58Se0.42
  • Wyckoff Sequence: 14,e14c
  • Z Formula Units: 2
  • Density: ρ = 2.31 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_1817363

  • 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

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