Inorganic Solid Phases

Nd0.975Ca0.025FeAsO (Ca0.05Nd0.95FeAsO rt) Crystal Structure

General Information

  • Phase Label(s): Ca0.05Nd0.95FeAsO 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; France, Grenoble, European Synchrotron Radiation Facility ESRF, ID31 (determination of structural parameters), X-rays, synchrotron; λ = 0.040030 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, RP = 0.118; wRP = 0.181
  • Sample Detail(s): sample prepared from NdAs, FeAs, Fe, Fe2O3 (hematite), CaO, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca0.025Nd0.975FeAsO
  • Alphabetic Formula: AsCa0.025FeNd0.975O
  • Published Formula: Nd0.975Ca0.025FeAsO
  • Refined Formula: AsCa0.03FeNd0.97O
  • Wyckoff Sequence: 129,c2ba
  • Z Formula Units: 2
  • Density: ρ = 7.09 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
U [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1221106

  • 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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