Inorganic Solid Phases

Ca1−xB2C4, x~ 0.08 (Ca0.92B2C4) Crystal Structure

General Information

  • Phase Label(s): Ca0.92B2C4
  • Structure Class(es): graphite intercalation compound
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP7
  • Space Group: 191
  • Phase Prototype: LiC6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE STADI P (determination of structural parameters), X-rays, Cu Kα1; λ = 0.154051 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): borocarbide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase, RP = 0.0376; wRP = 0.0488
  • Sample Detail(s): sample prepared from CaB6, CaC2, C graphite, amounts of Ca1−xB2C6 (14.4(3) mol.%) and CaB6 (2.0(8) mol.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca0.92B2C4
  • Alphabetic Formula: B2C4Ca0.92
  • Published Formula: Ca1−xB2C4, x~ 0.08
  • Refined Formula: B2C4Ca0.92
  • Wyckoff Sequence: 191,ka
  • Z Formula Units: 1
  • Density: ρ = 2.23 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_1931129

  • 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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