Inorganic Solid Phases

Zr6O4(OH)4[C4O4]6 (Zr3[C4O4]3O2[OH]2) Crystal Structure

General Information

  • Phase Label(s): Zr3[C4O4]3O2[OH]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF440
  • Space Group: 225
  • Phase Prototype: Zr3[C4O4]3O2[OH]2
  • Measurement Detail(s): automatic diffractometer; STOE STADI P (determination of structural parameters), X-rays, Cu Kα; λ = 0.154060 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): squarate, hydroxide, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, wRP = 0.071; RB = 0.037
  • Sample Detail(s): sample prepared from ZrCl4, H2C4O4, HCl, CH3COOH, energy-dispersive X-ray analysis; no Cl detected, powder (determination of structural parameters)

Substance Summary

  • Standard Formula: Zr3[C4O4]3O2[OH]2
  • Alphabetic Formula: [C4O4]3O2[OH]2Zr3
  • Published Formula: Zr6O4(OH)4[C4O4]6
  • Refined Formula: C9.01H6.24O22.24Zr3
  • Wyckoff Sequence: 225,k2j2fe
  • Z Formula Units: 8
  • Density: ρ = 2.28 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1534013

  • 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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