Inorganic Solid Phases

(Ca0.99Na0.01)(Mg0.94Fe0.07)Si1.99O6 (Ca0.99Mg0.98Fe0.03Si2O6, T = 10 K) Crystal Structure

General Information

  • Phase Label(s): Ca0.99Mg0.98Fe0.03Si2O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): diopside
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Germany, Berlin, Hahn-Meitner Institute, Berlin Neutron Scattering Center, BER II reactor, E5 (determination of structural parameters), neutrons (determination of cell parameters), neutrons; λ = 0.0912 nm (determination of structural parameters), T = 4 K (determination of cell parameters), T = 10 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 23 variables; 415 reflections, R = 0.046
  • Sample Detail(s): diopside sample from Italy, Alps, Valle d'Aosta, Bellecombe, electron microprobe analysis; (Ca0.99Na0.01)(Mg0.94Fe0.07)Si1.99O6, powder (determination of cell parameters), single crystal, 1.0×4.6×5.8 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaMg0.93Fe0.07Si2O6
  • Alphabetic Formula: CaFe0.07Mg0.93O6Si2
  • Published Formula: (Ca0.99Na0.01)(Mg0.94Fe0.07)Si1.99O6
  • Refined Formula: CaFe0.07Mg0.93O6Si2
  • Wyckoff Sequence: 15,f4e2
  • Z Formula Units: 4
  • Density: ρ = 3.32 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_1020137

  • 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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