Inorganic Solid Phases

Ca2NCl0.6Br0.4 (Ca2Br0.4NCl0.6, T = 150 K) Crystal Structure

General Information

  • Phase Label(s): Ca2Br0.4NCl0.6
  • 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; United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 150 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): bromide, chloride, nitride
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement; 54 variables, RP = 0.023; wRP = 0.014
  • Sample Detail(s): sample prepared from Ca3N2, CaBr2, CaCl2, energy-dispersive X-ray analysis; amounts of CaO (7.2 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca2Br0.4NCl0.6
  • Alphabetic Formula: Br0.4Ca2Cl0.6N
  • Published Formula: Ca2NCl0.6Br0.4
  • Refined Formula: Br0.40Ca2Cl0.60N
  • Wyckoff Sequence: 166,cba
  • Z Formula Units: 3
  • Density: ρ = 3.10 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

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_1210257

  • 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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