Inorganic Solid Phases

(NH4)[(VO)2(OH)(C4O4)2(H2O)3]·3H2O ([NH4][VO]2[C4O4]2[OH][H2O]6) Crystal Structure

General Information

  • Phase Label(s): [NH4][VO]2[C4O4]2[OH][H2O]6
  • Structure Class(es):
  • Classification by Properties: nonmetal
  • Mineral Name(s):
  • Pearson Symbol: mS112
  • Space Group: 15
  • Phase Prototype: [NH4][VO]2[C4O4]2[OH][H2O]6
  • Measurement Detail(s): automatic diffractometer; Enraf-Nonius CAD4F (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): squarate, hydroxide, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement; 129 variables; 1701 reflections, R = 0.0433; wR = 0.1116
  • Sample Detail(s): sample prepared from V2O5, H2[C4O4], NH4F, chemical analysis; 19.4 wt.% C, 3.0 wt.% N, 3.3 wt.% H; no F detected; multi-phase sample, single crystal, 0.03×0.17×0.18 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4][VO]2[C4O4]2[OH][H2O]6
  • Alphabetic Formula: [C4O4]2[H2O]6[NH4][OH][VO]2
  • Published Formula: (NH4)[(VO)2(OH)(C4O4)2(H2O)3]·3H2O
  • Refined Formula: C8H17NO17V2
  • Wyckoff Sequence: 15,f13e2
  • Z Formula Units: 4
  • Density: ρ = 1.93 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_1906450

  • 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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