Inorganic Solid Phases

tri-Ca((BH4)0.70I0.30)2 (Ca[BH4]1.4I0.6, T = 301 K) Crystal Structure

General Information

  • Phase Label(s): Ca[BH4]1.4I0.6
  • Structure Class(es): CdI2-PbI2 polytype
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP3
  • Space Group: 164
  • Phase Prototype: CdI2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, European Synchrotron Radiation Facility ESRF, SNBL, BM01A (determination of structural parameters), X-rays, synchrotron; λ = 0.06548 nm (determination of cell and structural parameters), T = 301 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): borohydride, iodide
  • Interpretation Detail(s): positions of non-H atoms determined; composition dependence studied, Rietveld refinement, wRP = 0.116; RB = 0.0418
  • Sample Detail(s): sample prepared from α-Ca[BH4]2 and β-Ca[BH4]2, CaI2, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca[BH4]1.4I0.6
  • Alphabetic Formula: [BH4]1.4CaI0.6
  • Published Formula: tri-Ca((BH4)0.70I0.30)2
  • Refined Formula: B1.40CaH5.61I0.60
  • Wyckoff Sequence: 164,da
  • Z Formula Units: 1
  • Density: ρ = 2.06 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1633423

  • 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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