Inorganic Solid Phases

(Ca0.253Na0.737Fe0.010)(Ca0.713Na0.231Mg0.056)(Mg0.837Fe0.092Al0.069Mn0.002)(Mg0.016Fe0.020Al0.957Ti0.006Cr0.001)(Al0.036Si1.964)O6 (Na0.47Ca0.49Mg0.448Ti0.003Cr0.001Mn0.001Fe0.069Al0.542Si1.968O6, p = 1.78 GPa) Crystal Structure

General Information

  • Phase Label(s): Na0.47Ca0.49Mg0.448Ti0.003Cr0.001Mn0.001Fe0.069Al0.542Si1.968O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): omphacite
  • Pearson Symbol: mP40
  • Space Group: 13
  • Phase Prototype: (Na0.5Ca0.5)(Mg0.4Fe0.2Al0.4)Si2O6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE STADI 4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071070 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters), p = 1.78 GPa (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined; pressure dependence studied, full-matrix least-squares refinement; 45 variables; 307 reflections; I > 2σ(I), R = 0.0831; wR = 0.1965
  • Sample Detail(s): omphacite sample from unknown, electron microprobe analysis; Si1.968(7)Al0.032(7)Al0.510(9)Fe0.002(3)Fe0.067(4)Mg0.448(8)Mn0.0009(6)Ti0.0030(6)Cr0.0009(9)Ca0.490(7)Na0.47(1)K0.0002(2)O6, single crystal (determination of cell parameters), single crystal, 0.05×0.12×0.17 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.47Ca0.49Mg0.448Ti0.003Cr0.001Mn0.001Fe0.069Al0.542Si1.968O6
  • Alphabetic Formula: Al0.542Ca0.49Cr0.001Fe0.069Mg0.448Mn0.001Na0.47O6Si1.968Ti0.003
  • Published Formula: (Ca0.253Na0.737Fe0.010)(Ca0.713Na0.231Mg0.056)(Mg0.837Fe0.092Al0.069Mn0.002)(Mg0.016Fe0.020Al0.957Ti0.006Cr0.001)(Al0.036Si1.964)O6
  • Refined Formula: Al0.55Ca0.48Fe0.06Mg0.46Na0.49O6Si1.96Ti0.01
  • Wyckoff Sequence: 13,g8f2e2
  • Z Formula Units: 4
  • Density: ρ = 3.38 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_1229279

  • 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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