Inorganic Solid Phases

CaB12H12·3NH3 (H12CaB12[NH3]3, T = 498 K) Crystal Structure

General Information

  • Phase Label(s): H12CaB12[NH3]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR96
  • Space Group: 167
  • Phase Prototype: H12CaB12[H2O]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Switzerland, Villigen, Paul Scherrer Institute, Swiss Light Source SLS, X04SA beamline (determination of structural parameters), X-rays, synchrotron; λ = 0.07750 nm (determination of structural parameters), T = 498 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): borane
  • Interpretation Detail(s): complete structure determined, Rietveld refinement; 15 variables, RP = 0.0177; wRP = 0.0253
  • Sample Detail(s): sample prepared from CaB12H12, NH3, single crystal (determination of cell parameters), powder (determination of structural parameters)

Substance Summary

  • Standard Formula: H12CaB12[NH3]3
  • Alphabetic Formula: B12CaH12[NH3]3
  • Published Formula: CaB12H12·3NH3
  • Refined Formula: B12CaH21N3
  • Wyckoff Sequence: 167,f2ea
  • Z Formula Units: 6
  • Density: ρ = 1.13 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_1532911

  • 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