Inorganic Solid Phases

BH3NH3, lt, orthorhombic; H3N·BH3 ([NH3BH3] lt, T = 200.0(5) K) Crystal Structure

General Information

  • Phase Label(s): [NH3BH3] lt
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP4
  • Space Group: 31
  • Phase Prototype: [NH3BH3]
  • Measurement Detail(s): automatic diffractometer; 32 (determination of cell parameters), automatic diffractometer; U.S.A. New York, Brookhaven National Laboratory, HFBR, H6M (determination of structural parameters), neutrons; λ = 0.10462(1) nm (determination of cell and structural parameters), T = 200.0(5) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 42 variables; 80 reflections; F2 > 3σ(F2), wR = 0.065
  • Sample Detail(s): single crystal (determination of cell parameters), single crystal, 0.46×0.66×1.5 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H3B[NH3]
  • Alphabetic Formula: BH3[NH3]
  • Published Formula: BH3NH3, lt, orthorhombic; H3N·BH3
  • Refined Formula: BH6N
  • Wyckoff Sequence: 31,a2
  • Z Formula Units: 2
  • Density: ρ = 0.78 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_1605416

  • 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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