Inorganic Solid Phases

Ca3[B3O3(OH)6]2·2H2O (Ca3B6O6[OH]12[H2O]2) Crystal Structure

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General Information

  • Phase Label(s): Ca3B6O6[OH]12[H2O]2
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): nifontovite
  • Pearson Symbol: mS116
  • Space Group: 15
  • Phase Prototype: Ca3B6O6[OH]12[H2O]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Syntex P1 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, borate, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 4009 reflections; I > 1.96σ(I), R = 0.034
  • Sample Detail(s): nifontovite sample from, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca3B6O6[OH]12[H2O]2
  • Alphabetic Formula: B6Ca3[H2O]2O6[OH]12
  • Published Formula: Ca3[B3O3(OH)6]2·2H2O
  • Refined Formula: B6Ca3H16O20
  • Wyckoff Sequence: 15,f14e
  • Z Formula Units: 4
  • Density: ρ = 2.34 Mg·m−3
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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]

Anisotropic

Site
B11 [nm2]
B22 [nm2]
B33 [nm2]
B12 [nm2]
B13 [nm2]
B23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1812637

  • 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)

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