Inorganic Solid Phases

Zr18O4(OH)38.8(SO4)12.6·33H2O (Zr18[SO4]12.6O4[OH]38.8[H2O]33) Crystal Structure

General Information

  • Phase Label(s): Zr18[SO4]12.6O4[OH]38.8[H2O]33
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP966
  • Space Group: 176
  • Phase Prototype: Zr18[SO4]12.6O4[OH]38.8[H2O]33
  • Measurement Detail(s): automatic diffractometer; 23 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, sulfate, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 775 variables; 7218 reflections, R = 0.083; wR = 0.107
  • Sample Detail(s): sample prepared from ZrOCl2, HCl, H2SO4, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Zr18[SO4]12.6O4[OH]38.8[H2O]33
  • Alphabetic Formula: [H2O]33O4[OH]38.8[SO4]12.6Zr18
  • Published Formula: Zr18O4(OH)38.8(SO4)12.6·33H2O
  • Refined Formula: H70.90O127.06S12.55Zr18
  • Wyckoff Sequence: 176,i65h31
  • Z Formula Units: 6
  • Density: ρ = 2.40 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_1510327

  • 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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