Inorganic Solid Phases

CaAs (Ca2As2) Crystal Structure

General Information

  • Phase Label(s): Ca2As2
  • Structure Class(es):
  • Classification by Properties: nonmetal
  • Mineral Name(s):
  • Pearson Symbol: hP12
  • Space Group: 189
  • Phase Prototype: Na2[O2]
  • Measurement Detail(s): precession and Weissenberg photographs (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; I > 1σ(I), R = 0.033; wR = 0.029
  • Sample Detail(s): single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca2As2
  • Alphabetic Formula: As2Ca2
  • Published Formula: CaAs
  • Refined Formula: As2Ca2
  • Wyckoff Sequence: 189,hgfe
  • Z Formula Units: 3
  • Density: ρ = 3.63 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_0458117

  • 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