Inorganic Solid Phases

NH3·BH2NCS (H2B[SCN][NH3]) Crystal Structure

General Information

  • Phase Label(s): H2B[SCN][NH3]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP20
  • Space Group: 62
  • Phase Prototype: H2B[SCN][NH3]
  • Measurement Detail(s): automatic diffractometer; 27 (determination of cell parameters), automatic diffractometer; Picker (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): thiocyanate, borane
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 324 reflections; I > 0.5σ(I), R = 0.043; wR = 0.095
  • Sample Detail(s): single crystal (determination of cell parameters), single crystal, 0.16×0.16×0.28 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H2B[SCN][NH3]
  • Alphabetic Formula: BH2[NH3][SCN]
  • Published Formula: NH3·BH2NCS
  • Refined Formula: BCH5N2S
  • Wyckoff Sequence: 62,c5
  • Z Formula Units: 4
  • Density: ρ = 1.30 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1904404

  • 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