Inorganic Solid Phases

CaSO3·1/2H2O (Ca2[SO3]2[H2O]) Crystal Structure

General Information

  • Phase Label(s): Ca2[SO3]2[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): hannebachite
  • Pearson Symbol: oP44
  • Space Group: 60
  • Phase Prototype: Ca2[SO3]2[H2O]
  • Measurement Detail(s): automatic diffractometer; 21 (determination of cell parameters), automatic diffractometer; Rigaku (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters), T = 291 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfite, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 519 reflections; I > 4σ(I), R = 0.081
  • Sample Detail(s): sample prepared from CaCl2, NaSO3, single crystal (determination of cell parameters), single crystal, 0.2×0.1×0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2[SO3]2[H2O]
  • Alphabetic Formula: Ca2[H2O][SO3]2
  • Published Formula: CaSO3·1/2H2O
  • Refined Formula: Ca2H2O7S2
  • Wyckoff Sequence: 60,d5c
  • Z Formula Units: 4
  • Density: ρ = 2.52 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_2060160

  • 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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