Inorganic Solid Phases

[Ca4Al2(OH)12][OH(CO3)0.5·4H2O] (Ca2Al[CO3]0.4[OH]6.2[H2O]2) Crystal Structure

General Information

  • Phase Label(s): Ca2Al[CO3]0.4[OH]6.2[H2O]2
  • 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; United Kingdom, Didcot, Diamond Light Source, I11 beamline, HRPD (determination of structural parameters), X-rays, synchrotron; λ = 0.0826401 nm (determination of cell and structural parameters), T = 297 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined; temperature dependence studied, Rietveld refinement, multiphase, RP = 0.0287; wRP = 0.0404; RB = 0.0218
  • Sample Detail(s): sample prepared from CaAl2O4, CaO, CO2, inductive coupled plasma method; 39.2 wt.% CaO, 19.2 wt.% Al2O3, 41.9 wt.% H2O, all sample; amounts of Ca4Al2[OH]12.4[CO3]0.8[H2O]4, Ca3Al2O6[H2O]6 and CaCO3, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca2Al[CO3]0.25[OH]6.5[H2O]2
  • Alphabetic Formula: Al[CO3]0.25Ca2[H2O]2[OH]6.5
  • Published Formula: [Ca4Al2(OH)12][OH(CO3)0.5·4H2O]
  • Refined Formula: AlC0.25Ca2H10.50O9.25
  • Wyckoff Sequence: 167,f2ec2ba
  • Z Formula Units: 6
  • Density: ρ = 1.90 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1128746

  • 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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