Inorganic Solid Phases

Ca3Si(OH)6(CO3)(SO4)·12H2O (Ca3Si[CO3][SO4][OH]6[H2O]12, T = 22.5 K) 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): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, Institut Laue-Langevin ILL, D9 (determination of structural parameters), neutrons; λ = 0.08381 nm (determination of cell and structural parameters), T = 22.5 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, sulfate, hydrate
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, least-squares refinement; 183 variables; 1830 reflections; I > 2σ(I), R = 0.0701; wR = 0.0837
  • Sample Detail(s): thaumasite sample from South Africa, Northern Cape Province, Kalahari, Kuruman, Black Rock mine, electron microprobe analysis, thermogravimetry; Ca3Si[OH]6[CO3][SO4][H2O]12, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca3Si[CO3][SO4][OH]6[H2O]12
  • Alphabetic Formula: [CO3]Ca3[H2O]12[OH]6[SO4]Si
  • Published Formula: Ca3Si(OH)6(CO3)(SO4)·12H2O
  • Refined Formula: CCa3H30O25SSi
  • Wyckoff Sequence: 173,c9b3a
  • Z Formula Units: 2
  • Density: ρ = 1.89 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_1229385

  • 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

    Citation copied