Inorganic Solid Phases

[Ca0.47Na0.48Mg0.42Fe2+0.05Fe3+0.02Al0.51Ti0.01][Si1.98Al0.02]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; 4-circle (determination of structural parameters), X-rays, Cu Kα1; λ = 0.15405 nm (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 1150 reflections; I > 0σ(I), R = 0.047; wR = 0.045
  • Sample Detail(s): omphacite sample from Venezuela, Puerto Cabello, powder (determination of cell parameters), single crystal, 0.07×0.20×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.48Ca0.47Mg0.42Fe0.07Al0.53Si2O6
  • Alphabetic Formula: Al0.53Ca0.47Fe0.07Mg0.42Na0.48O6Si2
  • Published Formula: [Ca0.47Na0.48Mg0.42Fe2+0.05Fe3+0.02Al0.51Ti0.01][Si1.98Al0.02]O6
  • Refined Formula: Al0.50Ca0.50Fe0.07Mg0.43Na0.50O6Si2
  • Wyckoff Sequence: 3,e16d2c2b2a2
  • 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
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_1715706

  • 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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