Inorganic Solid Phases

CaB3O4(OH)3·H2O (CaB3O4[OH]3[H2O] hp, p = 20.57(5) GPa) Crystal Structure

General Information

  • Phase Label(s): CaB3O4[OH]3[H2O] hp
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP288
  • Space Group: 14
  • Phase Prototype: CaB3O4[OH]3[H2O]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Germany, Hamburg, Deutsches Elektronen-Synchrotron DESY, PETRA III reactor, P02.2 beamline, ECB (determination of structural parameters), X-rays, synchrotron; λ = 0.02904 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters), p = 20.57(5) GPa (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, borate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined; pressure dependence studied, full-matrix least-squares refinement on F2; 225 variables; 817 reflections; I > 3σ(I), R = 0.0918; wR = 0.0778
  • Sample Detail(s): colemanite sample from Turkey, Balikesir, Bigadic mine, inductive coupled plasma method, thermogravimetry (TGA), titration; 50.8(4) wt.% B2O3, 27.2(2) wt.% CaO, 0.30(5) wt.% SrO, 0.03(1) wt.% SiO2, 21.8(4) wt.% H2O, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CaB3O4[OH]3[H2O]
  • Alphabetic Formula: B3Ca[H2O]O4[OH]3
  • Published Formula: CaB3O4(OH)3·H2O
  • Refined Formula: B3CaH5O8
  • Wyckoff Sequence: 14,e72
  • Z Formula Units: 24
  • Density: ρ = 3.09 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_1043429

  • 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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