Inorganic Solid Phases

omphacite (Na0.45Ca0.52Mg0.55Mn0.03Fe0.03Al0.42Si2O6) Crystal Structure

General Information

  • Phase Label(s): Na0.45Ca0.52Mg0.55Mn0.03Fe0.03Al0.42Si2O6
  • 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; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 1012 reflections; I > 1σ(I), R = 0.039; wR = 0.044
  • Sample Detail(s): omphacite sample from Italy, Alps, Valle d'Aosta, Saint-Marcel, Praborna mine, sample prepared from omphacite, electron microprobe analysis; K0.001Na0.445Ca0.518Mg0.549Ti0.001Cr0.001Mn0.028Fe3+0.027Al0.414Si2.009O6, single crystal (determination of cell parameters), single crystal, 0.14×0.15×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.45Ca0.52Mg0.55Mn0.03Fe0.03Al0.42Si2O6
  • Alphabetic Formula: Al0.42Ca0.52Fe0.03Mg0.55Mn0.03Na0.45O6Si2
  • Published Formula: omphacite
  • Refined Formula: Al0.45Ca0.48Fe0.08Mg0.47Na0.52O6Si2
  • Wyckoff Sequence: 13,g8f2e2
  • 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]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1602792

  • 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

    Citation copied