Inorganic Solid Phases

[Ca2+1−xNa+x]{Fe2+1−xFe3+x}Si2O6, x= 0.5 (Na0.5Ca0.5FeSi2O6) Crystal Structure

General Information

  • Phase Label(s): Na0.5Ca0.5FeSi2O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • Measurement Detail(s): automatic diffractometer; Siemens D500 (determination of structural parameters), X-rays (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement; 35 variables; 3234 reflections, RP = 0.1006; wRP = 0.1303; RB = 0.0423
  • Sample Detail(s): sample prepared from CaCO3, Na2CO3, Fe[NO3]3[H2O]9, C8H20O4Si, electron microprobe analysis, Mössbauer spectroscopy; Ca0.48(4)Na0.57(5)Fe2+0.51(1)Fe3+0.50(1)Si1.98(1)O6; Fe3+/Fe ratio 44.4 at.%; amounts of quartz, powder (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.5Ca0.5FeSi2O6
  • Alphabetic Formula: Ca0.5FeNa0.5O6Si2
  • Published Formula: [Ca2+1−xNa+x]{Fe2+1−xFe3+x}Si2O6, x= 0.5
  • Refined Formula: Ca0.50FeNa0.50O6Si2
  • Wyckoff Sequence: 15,f4e2
  • Z Formula Units: 4
  • Density: ρ = 3.62 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_1021035

  • 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