Inorganic Solid Phases

[Hf6O5(SO4)10.5(H2O)6.5](NH4)7·nH2O ([NH4]7Hf6[SO4]10.5O5[H2O]7.5, T = 100(2) K) Crystal Structure

General Information

  • Phase Label(s): [NH4]7Hf6[SO4]10.5O5[H2O]7.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP456
  • Space Group: 62
  • Phase Prototype: [NH4]7Hf6[SO4]10.5O5[H2O]7.5
  • Measurement Detail(s): automatic diffractometer; 9476 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 100(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement; 507 variables; 9891 reflections; I > 2σ(I), R = 0.0488; wR = 0.1017
  • Sample Detail(s): sample prepared from HfOCl2[H2O]8, H2SO4, [NH4]2SO4, single crystal (determination of cell parameters), single crystal, 0.040×0.045×0.120 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]7Hf6[SO4]10.5O5[H2O]7.5
  • Alphabetic Formula: [H2O]7.5Hf6[NH4]7O5[SO4]10.5
  • Published Formula: [Hf6O5(SO4)10.5(H2O)6.5](NH4)7·nH2O
  • Refined Formula: H43Hf6N7O54.50S10.50
  • Wyckoff Sequence: 62,d46c22
  • Z Formula Units: 4
  • Density: ρ = 3.03 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_1641090

  • 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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