Inorganic Solid Phases

K0.002Na0.117Ca0.68Mg0.68Ti0.044Cr0.001Mn0.003Fe0.254Ni0.001Al0.448Si1.772O6 (K0.003Na0.302Ca0.473Mg0.78Ti0.013Mn0.003Fe0.237Al0.221Si1.996O6) Crystal Structure

General Information

  • Phase Label(s): K0.003Na0.302Ca0.473Mg0.78Ti0.013Mn0.003Fe0.237Al0.221Si1.996O6
  • 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; Nicolet R3m/E (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 728 reflections; I > 3σ(I), R = 0.0196; wR = 0.0218
  • Sample Detail(s): clinopyroxene sample from China, Liaoning Province, Kuandian, electron microprobe analysis; K0.002Na0.117Ca0.68Mg0.68Ti0.044Cr0.001Mn0.003Fe0.254Ni0.001Al0.448Si1.772O6, single crystal (determination of cell parameters), single crystal, 0.3×0.3×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.002Na0.117Ca0.68Mg0.68Ti0.044Mn0.003Fe0.254Al0.448Si1.772O6
  • Alphabetic Formula: Al0.448Ca0.68Fe0.254K0.002Mg0.68Mn0.003Na0.117O6Si1.772Ti0.044
  • Published Formula: K0.002Na0.117Ca0.68Mg0.68Ti0.044Cr0.001Mn0.003Fe0.254Ni0.001Al0.448Si1.772O6
  • Refined Formula: Al0.45Ca0.68Fe0.26Mg0.68Na0.12O6Si1.77Ti0.05
  • Wyckoff Sequence: 15,f4e3
  • 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1818328

  • 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