Inorganic Solid Phases

Ca2NBr (Ca2BrN) Crystal Structure

General Information

  • Phase Label(s): Ca2BrN
  • Structure Class(es): rocksalt family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR12
  • Space Group: 166
  • Phase Prototype: NaFeO2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens AED2 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): bromide, nitride
  • Interpretation Detail(s): complete structure determined, least-squares refinement, R = 0.071; wR = 0.040
  • Sample Detail(s): sample prepared from Ca3N2, CaBr2, chemical analysis; Br25.09Ca50.68N24.22; Br, Ca and N content analyzed, single crystal (determination of cell parameters), single crystal, 0.05×0.08×0.1 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2BrN
  • Alphabetic Formula: BrCa2N
  • Published Formula: Ca2NBr
  • Refined Formula: BrCa2N
  • Wyckoff Sequence: 166,cba
  • Z Formula Units: 3
  • Density: ρ = 3.53 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
U11 [nm2]
U22 [nm2]
U33 [nm2]
2U12 [nm2]
2U13 [nm2]
2U23 [nm2]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1706448

  • 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