Inorganic Solid Phases

CaSO3[H2O]4 (Ca[SO3][H2O]4) Crystal Structure

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General Information

  • Phase Label(s): Ca[SO3][H2O]4
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hR192
  • Space Group: 167
  • Phase Prototype: Ca[SO3][H2O]4
  • Measurement Detail(s): diffractometer (determination of cell parameters), automatic diffractometer; Rigaku AFC (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters), T = 269.6 K (determination of cell parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfite, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement on F2; 1744 reflections, R = 0.084
  • Sample Detail(s): sample prepared from Ca[OH]2, SO2, Ca5.94H47.01O41.17S5.89, single crystal (determination of cell parameters), single crystal, 0.04×0.04×0.04 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca[SO3][H2O]4
  • Alphabetic Formula: Ca[H2O]4[SO3]
  • Published Formula: CaSO3[H2O]4
  • Refined Formula: CaH8.15O6.33S
  • Wyckoff Sequence: 15,f15ec
  • Z Formula Units: 12
  • Density: ρ = 1.87 Mg·m−3
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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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_2070099

  • 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)

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