Inorganic Solid Phases

Ca0.97Mg0.01Sr0.01[B5.89O9(OH)2]·3H2O (CaB6O9[OH]2[H2O]3) Crystal Structure

General Information

  • Phase Label(s): CaB6O9[OH]2[H2O]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): nobleite
  • Pearson Symbol: mP84
  • Space Group: 14
  • Phase Prototype: SrB6O9[OH]2[H2O]3
  • Measurement Detail(s): automatic diffractometer; 3665 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 298 K (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 on F2; 223 variables; 2432 reflections; I > 2σ(I), R = 0.0324; wR = 0.0604
  • Sample Detail(s): nobleite sample from Serbia, Jarandol, Ca0.97Mg0.01Sr0.01(B5.89O9[OH]2)[H2O]3 from chemical analysis, single crystal (determination of cell parameters), single crystal, 0.04×0.16×0.34 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaB6O9[OH]2[H2O]3
  • Alphabetic Formula: B6Ca[H2O]3O9[OH]2
  • Published Formula: Ca0.97Mg0.01Sr0.01[B5.89O9(OH)2]·3H2O
  • Refined Formula: B6Ca0.98H8Mg0.01O14Sr0.01
  • Wyckoff Sequence: 14,e21
  • Z Formula Units: 4
  • Density: ρ = 2.09 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1121532

  • 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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