Inorganic Solid Phases

Na0.204Ca0.708Mg0.821Ti0.008Cr0.005Fe0.082Al0.192Si1.981O6 (Na0.2Ca0.7Mg0.8Ti0.01Fe0.1Al0.2Si2O6) Crystal Structure

General Information

  • Phase Label(s): Na0.2Ca0.7Mg0.8Ti0.01Fe0.1Al0.2Si2O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): omphacite
  • Pearson Symbol: mS44
  • Space Group: 15
  • Phase Prototype: Ca0.8Mg1.2Si2O6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 583 reflections; I > 5σ(I), R = 0.016
  • Sample Detail(s): clinopyroxene sample from South Africa, Bobbejaan mine, electron microprobe analysis; 54.41 wt.% SiO2, 4.55 wt.% Al2O3, 0.29 wt.% TiO2, 1.18 wt.% Cr2O3, 1.15 wt.% Fe2O3, 1.70 wt.% FeO, 15.40 wt.% MgO, 0.01 wt.% MnO, 18.48 wt.% CaO, 2.95 wt.% Na2O, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.2Ca0.7Mg0.8Ti0.01Fe0.1Al0.2Si2O6
  • Alphabetic Formula: Al0.2Ca0.7Fe0.1Mg0.8Na0.2O6Si2Ti0.01
  • Published Formula: Na0.204Ca0.708Mg0.821Ti0.008Cr0.005Fe0.082Al0.192Si1.981O6
  • Refined Formula: Al0.19Ca0.71Fe0.08Mg0.83Na0.20O6Si1.98Ti0.01
  • Wyckoff Sequence: 15,f4e3
  • 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_1213145

  • 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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