Inorganic Solid Phases

Na1−xCaxFe1−xMgxSi2O6, x(Ca)= 0.563 (Na0.89Ca0.11Mg0.09Fe0.91Si2O6) Crystal Structure

General Information

  • Phase Label(s): Na0.89Ca0.11Mg0.09Fe0.91Si2O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): aegirine
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined; composition dependence studied, full-matrix least-squares refinement on F2, R = 0.0186; wR = 0.0484
  • Sample Detail(s): sample prepared from Na2CO3, Fe2O3 (hematite), SiO2, CaCO3, MgO, electron microprobe analysis; Na0.43Ca0.58Mg0.52Fe2+0.07Fe3+0.43Si1.99O6, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.43Ca0.57Mg0.51Fe0.49Si2O6
  • Alphabetic Formula: Ca0.57Fe0.49Mg0.51Na0.43O6Si2
  • Published Formula: Na1−xCaxFe1−xMgxSi2O6, x(Ca)= 0.563
  • Refined Formula: Ca0.56Fe0.49Mg0.51Na0.44O6Si2
  • Wyckoff Sequence: 15,f4e2
  • Z Formula Units: 4
  • Density: ρ = 3.41 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]

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_1128158

  • 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