Inorganic Solid Phases

Ca3[B5O6(OH)6](OH)Cl2·8H2O (Ca3B5Cl2O6[OH]7[H2O]8) Crystal Structure

General Information

  • Phase Label(s): Ca3B5Cl2O6[OH]7[H2O]8
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): brianroulstonite
  • Pearson Symbol: mP62
  • Space Group: 7
  • Phase Prototype: Ca3B5Cl2O6[OH]7[H2O]8
  • Measurement Detail(s): automatic diffractometer; 32 (determination of cell parameters), automatic diffractometer; Siemens P3 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, borate, chloride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 279 variables; 2945 reflections; F > 3σ(F), R = 0.039; wR = 0.052
  • Sample Detail(s): brianroulstonite sample from Canada, New Brunswick, Kings County, Sussex, Penobsquis, Saskatchewan mine, electron microprobe analysis; (Ca3.00K0.01)B5O6[OH7]Cl1.99[H2O]8, single crystal (determination of cell parameters), single crystal, 0.1×0.25×0.5 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca3B5Cl2O6[OH]7[H2O]8
  • Alphabetic Formula: B5Ca3Cl2[H2O]8O6[OH]7
  • Published Formula: Ca3[B5O6(OH)6](OH)Cl2·8H2O
  • Refined Formula: B5Ca3Cl2H23O21
  • Wyckoff Sequence: 7,a31
  • Z Formula Units: 2
  • Density: ρ = 1.93 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1014020

  • 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

    Citation copied