Inorganic Solid Phases

Cs6K2[{Fe3+(H2O)3}2(WO2)(HBW11O39)2]·ca.16H2O (H2Cs6K2W23Fe2B2O80[H2O]22, T = 100(2) K) Crystal Structure

General Information

  • Phase Label(s): H2Cs6K2W23Fe2B2O80[H2O]22
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: aP296
  • Space Group: 2
  • Phase Prototype: H2Cs6K2W23Fe2B2O80[H2O]22
  • Measurement Detail(s): automatic diffractometer; 30877 (determination of cell parameters), automatic diffractometer; Agilent Technologies SuperNova (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 100(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): borate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 817 variables; 17750 reflections; I > 2σ(I), R = 0.0415; wR = 0.0959
  • Sample Detail(s): sample prepared from K8[HBW11O39][H2O]13, FeCl3[H2O]6, Na2WO4[H2O]2, CsCl, chemical analysis; 0.33 wt.% B, 11.64 wt.% Cs, 1.60 wt.% Fe, 1.12 wt.% K, single crystal (determination of cell parameters), single crystal, 0.06×0.12×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H2Cs6K2W23Fe2B2O80[H2O]22
  • Alphabetic Formula: B2Cs6Fe2H2[H2O]22K2O80W23
  • Published Formula: Cs6K2[{Fe3+(H2O)3}2(WO2)(HBW11O39)2]·ca.16H2O
  • Refined Formula: B2Cs6Fe2H47.61K2O102.80W23
  • Wyckoff Sequence: 2,i148
  • Z Formula Units: 2
  • Density: ρ = 4.59 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_1141328

  • 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