Inorganic Solid Phases

Ca3H2(CO3/SO4)SiO4·13H2O (Ca3Si[CO3][SO4][OH]6[H2O]12) Crystal Structure

General Information

  • Phase Label(s): Ca3Si[CO3][SO4][OH]6[H2O]12
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): thaumasite
  • Pearson Symbol: hP62
  • Space Group: 173
  • Phase Prototype: Ca3Mn[CO3][SO4][OH]6[H2O]12
  • Measurement Detail(s): photographs (determination of cell parameters), Weissenberg photographs (determination of structural parameters), X-rays, Cu K (determination of cell parameters), X-rays, Cu Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, sulfate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, trial-and-error
  • Sample Detail(s): thaumasite sample from Sweden, Värmland, Langban, single crystal (determination of cell parameters), single crystal, 0.3-0.4 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: H2Ca3[SiO4][CO3][SO4][H2O]13
  • Alphabetic Formula: [CO3]Ca3H2[H2O]13[SO4][SiO4]
  • Published Formula: Ca3H2(CO3/SO4)SiO4·13H2O
  • Refined Formula: CCa3H26O24SSi
  • Wyckoff Sequence: 173,c8b4a2
  • Z Formula Units: 2
  • Density: ρ = 1.88 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1253231

  • 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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