Inorganic Solid Phases

K2[Mo4O8(OH)2(H2O)2(C4O4)2]·5H2O (KMo2[C4O4]O4[OH][H2O]3.5) Crystal Structure

General Information

  • Phase Label(s): KMo2[C4O4]O4[OH][H2O]3.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: aP36
  • Space Group: 2
  • Phase Prototype: KMo2[C4O4]O4[OH][H2O]3.5
  • Measurement Detail(s): automatic diffractometer; 1549 (determination of cell parameters), automatic diffractometer; Siemens SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 296(2) K (determination of cell parameters), T = 293 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): squarate, hydroxide, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, block-diagonal least-squares refinement on F2; 494 variables; 1659 reflections; I > 2σ(I), R = 0.0482; wR = 0.1089
  • Sample Detail(s): sample prepared from Na2MoO4[H2O]2, HCl, N2H4[H2O], chemical analysis; 10.92 wt.% C, 1.49 wt.% H, 8.03 wt.% K, 38.70 wt.% Mo, single crystal (determination of cell parameters), single crystal, 0.01×0.03×0.24 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KMo2[C4O4]O4[OH][H2O]3.5
  • Alphabetic Formula: [C4O4][H2O]3.5KMo2O4[OH]
  • Published Formula: K2[Mo4O8(OH)2(H2O)2(C4O4)2]·5H2O
  • Refined Formula: C4H5KMo2O11
  • Wyckoff Sequence: 2,i18
  • Z Formula Units: 2
  • Density: ρ = 3.04 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_1024309

  • 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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