Inorganic Solid Phases

K3.31(NH4)0.69[Se2Mo5O21]·2H2O (K3.31[NH4]0.69Mo5Se2O21[H2O]2) Crystal Structure

General Information

  • Phase Label(s): K3.31[NH4]0.69Mo5Se2O21[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP140
  • Space Group: 14
  • Phase Prototype: K3.31[NH4]0.69Mo5Se2O21[H2O]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 318 variables; 3260 reflections; I > 2σ(I), R = 0.0340; wR = 0.0733
  • Sample Detail(s): sample prepared from K2CO3, [NH4]6Mo7O24[H2O]4, SeO2, electron microprobe analysis; 41.45 wt.% Mo, 13.78 wt.% Se, 11.32 wt.% K, 0.80 wt.% N, single crystal (determination of cell parameters), single crystal, 0.1×0.1×0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K3.31[NH4]0.69Mo5Se2O21[H2O]2
  • Alphabetic Formula: [H2O]2K3.31Mo5[NH4]0.69O21Se2
  • Published Formula: K3.31(NH4)0.69[Se2Mo5O21]·2H2O
  • Refined Formula: H6.76K3.31Mo5N0.69O23Se2
  • Wyckoff Sequence: 14,e35
  • Z Formula Units: 4
  • Density: ρ = 3.43 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_1720903

  • 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