Inorganic Solid Phases

ND311BD3, tetragonal ([ND3BH3] rt) Crystal Structure

General Information

  • Phase Label(s): [ND3BH3] rt
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tI4
  • Space Group: 107
  • Phase Prototype: [NH3BH3]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. New Mexico, Los Alamos Neutron Science Center, Manuel Lujan Neutron Scattering Facility, NPDF (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 275(1) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): deuteride, hydride
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, Rietveld refinement; 92 variables; 300 reflections, RP = 0.0066; wRP = 0.0103; RB = 0.1667
  • Sample Detail(s): NMR spectroscopy, Raman spectroscopy; D/H ratio 0.85/0.15, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H0.45D2.55B[NH3]0.15[ND3]0.85
  • Alphabetic Formula: BD2.55H0.45[ND3]0.85[NH3]0.15
  • Published Formula: ND311BD3, tetragonal
  • Refined Formula: BD5.10H0.90N
  • Wyckoff Sequence: 107,a2
  • Z Formula Units: 2
  • Density: ρ = 0.88 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_1603534

  • 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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