Inorganic Solid Phases

K0.009Na0.537Ca0.376Mg0.307Ti0.006Cr0.001Mn0.001Fe0.057Al0.675Si1.98O6 (K0.01Na0.54Ca0.37Mg0.30Ti0.005Fe0.06Al0.68Si1.98O6) Crystal Structure

General Information

  • Phase Label(s): K0.01Na0.54Ca0.37Mg0.30Ti0.005Fe0.06Al0.68Si1.98O6
  • 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; Oxford Diffraction Xcalibur (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, least-squares refinement on F2; 82 variables; 1247 reflections; I > 4σ(I), R = 0.023
  • Sample Detail(s): clinopyroxene sample from Russia, Sakha (Yakutia), Udachnaya mine, electron microprobe analysis, Mössbauer spectroscopy; K0.009(1)Na0.537(6)Ca0.376(5)Mg0.307(3)Ti0.006(1)Cr0.001(1)Mn2+0.001(1)Fe2+0.048(2)Fe3+0.009(1)Al0.675(13)Si1.980(36)O6, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K0.01Na0.54Ca0.37Mg0.30Ti0.005Fe0.06Al0.68Si1.98O6
  • Alphabetic Formula: Al0.68Ca0.37Fe0.06K0.01Mg0.30Na0.54O6Si1.98Ti0.005
  • Published Formula: K0.009Na0.537Ca0.376Mg0.307Ti0.006Cr0.001Mn0.001Fe0.057Al0.675Si1.98O6
  • Refined Formula: Al0.67Ca0.37Cr0Fe0.06K0.01Mg0.31Na0.54O6Si1.98Ti0.01
  • Wyckoff Sequence: 15,f4e3
  • Z Formula Units: 4
  • Density: ρ = 3.35 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_1216851

  • 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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