Inorganic Solid Phases

CaFe0.9Co0.1AsF (T = 300 K) Crystal Structure

General Information

  • Phase Label(s): CaFe0.9Co0.1AsF rt
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tP8
  • Space Group: 129
  • Phase Prototype: CuZrSiAs
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS D8 ADVANCE (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters), T = 300 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fluoride
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase, RP = 0.0997; wRP = 0.1286
  • Sample Detail(s): sample prepared from CaF2, CaAs, Fe2As, Co2As, X-ray fluorescence spectroscopy; Ca0.99460(90)Fe0.90092(71)Co0.09908(21)As1.01561(60)F0.7015(126); amounts of Fe2O3 (1.24(16) wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CaFe0.9Co0.1AsF
  • Alphabetic Formula: AsCaCo0.1FFe0.9
  • Published Formula: CaFe0.9Co0.1AsF
  • Refined Formula: AsCaCo0.10FFe0.90
  • Wyckoff Sequence: 129,c2ba
  • Z Formula Units: 2
  • Density: ρ = 4.90 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1626643

  • 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