Inorganic Solid Phases

Ca2[B5O8(OH)]2B(OH)3·H2O (Ca2B11O16[OH]5[H2O]) Crystal Structure

General Information

  • Phase Label(s): Ca2B11O16[OH]5[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: aP35
  • Space Group: 1
  • Phase Prototype: Ca2B11O16[OH]5[H2O]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur S (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, borate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 314 variables; 4263 reflections; I > 2σ(I), R = 0.0712; wR = 0.1885
  • Sample Detail(s): sample prepared from CaO, B2O3, H2O, 15 % chloride-carbonate solutions, single crystal (determination of cell parameters), single crystal, 0.07×0.27×0.33 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2B11O16[OH]5[H2O]
  • Alphabetic Formula: B11Ca2[H2O]O16[OH]5
  • Published Formula: Ca2[B5O8(OH)]2B(OH)3·H2O
  • Refined Formula: B11Ca2H7O22
  • Wyckoff Sequence: 1,a35
  • Z Formula Units: 1
  • Density: ρ = 2.40 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_1628868

  • 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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