Inorganic Solid Phases

Ca4AlSi(SO4)F13·12H2O (Ca4AlSi[SO4]F13[H2O]12) Crystal Structure

General Information

  • Phase Label(s): Ca4AlSi[SO4]F13[H2O]12
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): chukhrovite-(Ca)
  • Pearson Symbol: cF288
  • Space Group: 203
  • Phase Prototype: Ca4(Al0.5Si0.5)2[SO4]F13[H2O]12
  • Measurement Detail(s): automatic diffractometer; 15 (determination of cell parameters), automatic diffractometer (determination of structural parameters), X-rays, Mo Kα; λ = 0.070932 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate, fluoride, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 481 reflections; F2 > 3σ(F2), R = 0.025; wR = 0.028
  • Sample Detail(s): chukhrovite sample from synthetic, sample prepared from P2O5, CaO, Al2O3, SiO2, F, CaSO4[H2O]2, chemical analysis; 20.7 wt.% Ca, 3.64 wt.% Al, 3.69 wt.% Si, 3.37 wt.% S, 31.4 wt.% F, single crystal (determination of cell parameters), single crystal, 0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca4AlSi[SO4]F13[H2O]12
  • Alphabetic Formula: AlCa4F13[H2O]12[SO4]Si
  • Published Formula: Ca4AlSi(SO4)F13·12H2O
  • Refined Formula: AlCa4F13H24O16SSi
  • Wyckoff Sequence: 203,g2e2cba
  • Z Formula Units: 8
  • Density: ρ = 2.21 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1600247

  • 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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