Inorganic Solid Phases

[Ca2Al(OH)6]·[Cl0.5(CO3)0.25·2.25H2O] (Ca2Al[CO3]0.25Cl0.5[OH]6[H2O]2.4 rhom) Crystal Structure

General Information

  • Phase Label(s): Ca2Al[CO3]0.25Cl0.5[OH]6[H2O]2.4 rhom
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR90
  • Space Group: 167
  • Phase Prototype: Ca2Al[CO3]0.25Cl0.5[OH]6[H2O]2.25
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, chloride, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, least-squares refinement on F2; 35 variables; 283 reflections, R = 0.0289; wR = 0.0499
  • Sample Detail(s): sample prepared from Ca[OH]2, Al[OH]3, CaCl2[H2O]6, CaCO3, electron microprobe analysis, thermogravimetry; (Ca2Al[OH]6)(Cl0.52[CO3]0.24[H2O]2.33), single crystal (determination of cell parameters), single crystal, 0.030×0.120×0.150 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2Al[CO3]0.25Cl0.5[OH]6[H2O]2.25
  • Alphabetic Formula: Al[CO3]0.25Ca2Cl0.5[H2O]2.25[OH]6
  • Published Formula: [Ca2Al(OH)6]·[Cl0.5(CO3)0.25·2.25H2O]
  • Refined Formula: AlC0.28Ca2Cl0.45H10.55O9.10
  • Wyckoff Sequence: 167,fec2ba
  • Z Formula Units: 6
  • Density: ρ = 2.11 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_1226936

  • 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