Inorganic Solid Phases

3CaO·Al2O3·CaHBO3·12.28(6)H2O; [Ca2Al(OH)6]+[1/2HBO3·3.14(3)H2O]; B-AFm (H0.5Ca2Al[BO3]0.5[OH]6[H2O]3.14) Crystal Structure

General Information

  • Phase Label(s): H0.5Ca2Al[BO3]0.5[OH]6[H2O]3.14
  • 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; Bruker AXS D8 (determination of structural parameters), X-rays, Cu Kα; λ = 0.15418 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, RP = 0.041; wRP = 0.058; RB = 0.083
  • Sample Detail(s): sample prepared from [CaO]3[Al2O3], CaO, H3BO3, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H0.5Ca2Al[BO3]0.5[OH]6[H2O]3.14
  • Alphabetic Formula: Al[BO3]0.5[H2O]3.14Ca2[OH]6H0.5
  • Published Formula: 3CaO·Al2O3·CaHBO3·12.28(6)H2O; [Ca2Al(OH)6]+[1/2HBO3·3.14(3)H2O]; B-AFm
  • Refined Formula: AlB0.50Ca2H12.78O10.64
  • Wyckoff Sequence: 167,fec2ba
  • Z Formula Units: 6
  • Density: ρ = 2.06 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1831881

  • 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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