Inorganic Solid Phases

[(Ca0.49Na0.51)(Mg0.46Al0.48Fe3+0.06)](Si1.97Al0.03)O6 (Na0.55Ca0.4Mg0.4Fe0.1Al0.55Si2O6) Crystal Structure

General Information

  • Phase Label(s): Na0.55Ca0.4Mg0.4Fe0.1Al0.55Si2O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): omphacite
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens P4 (determination of structural parameters), X-rays, Mo Kα (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; temperature dependence studied, full-matrix least-squares refinement, R = 0.034; wR = 0.12
  • Sample Detail(s): omphacite sample from Switzerland, Graubünden (Grisons), electron microprobe analysis; composition determined, small amounts of Ti ignored, single crystal (determination of cell parameters), single crystal, 0.2×0.3×0.3 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.51Ca0.49Mg0.46Fe0.06Al0.51Si1.97O6
  • Alphabetic Formula: Al0.51Ca0.49Fe0.06Mg0.46Na0.51O6Si1.97
  • Published Formula: [(Ca0.49Na0.51)(Mg0.46Al0.48Fe3+0.06)](Si1.97Al0.03)O6
  • Refined Formula: Al0.51Ca0.50Fe0.06Mg0.46Na0.50O6Si1.97
  • Wyckoff Sequence: 13,g8f2e2
  • Z Formula Units: 4
  • Density: ρ = 3.33 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_1813195

  • 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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