Inorganic Solid Phases

Cs2.29K2.21[Mo3Te7(CN)6]I2.5·3H2O (Cs4.58K4.42Mo6Te14I5[CN]12[H2O]6) Crystal Structure

General Information

  • Phase Label(s): Cs4.58K4.42Mo6Te14I5[CN]12[H2O]6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP160
  • Space Group: 165
  • Phase Prototype: Cs4.58K4.42Mo6Te14I5[CN]12[H2O]6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku AFC5R (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 294 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, iodide, telluride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 2331 reflections; F > 3σ(F), R = 0.048; wR = 0.033
  • Sample Detail(s): sample prepared from Mo3Te7I4, KCN, chemical analysis; 3.21 wt.% C, 0.23 wt.% H, 3.75 wt.% N, 13.40 wt.% Mo, 42.16 wt.% Te, 37.25 wt.% Cs, I, K, O, single crystal (determination of cell parameters), single crystal, 0.05×0.10×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cs4.58K4.42Mo6Te14I5[CN]12[H2O]6
  • Alphabetic Formula: [CN]12Cs4.58[H2O]6I5K4.42Mo6Te14
  • Published Formula: Cs2.29K2.21[Mo3Te7(CN)6]I2.5·3H2O
  • Refined Formula: C12Cs4.58H12I5K4.42Mo6N12O6Te14
  • Wyckoff Sequence: 165,g12fd2b
  • Z Formula Units: 2
  • Density: ρ = 3.68 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_1030238

  • 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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