Inorganic Solid Phases

Na0.096Ca0.668Mg0.797Ti0.023Cr0.006Mn0.004Fe0.197Al0.358Si1.851O6 (Na0.04Ca0.82Mg0.79Ti0.05Cr0.01Fe0.22Al0.25Si1.81O6) Crystal Structure

General Information

  • Phase Label(s): Na0.04Ca0.82Mg0.79Ti0.05Cr0.01Fe0.22Al0.25Si1.81O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): augite/diopside
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • 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; 735 reflections; I > 3σ(I), R = 0.0239; wR = 0.0230
  • Sample Detail(s): clinopyroxene sample from China, Liaoning Province, Kuandian, electron microprobe analysis; Na0.096Ca0.668Mg0.797Ti0.023Cr0.006Mn0.004Fe0.197Al0.358Si1.851O6, single crystal (determination of cell parameters), single crystal, 0.3×0.4×0.5 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.096Ca0.668Mg0.797Ti0.023Cr0.006Mn0.004Fe0.197Al0.358Si1.851O6
  • Alphabetic Formula: Al0.358Ca0.668Cr0.006Fe0.197Mg0.797Mn0.004Na0.096O6Si1.851Ti0.023
  • Published Formula: Na0.096Ca0.668Mg0.797Ti0.023Cr0.006Mn0.004Fe0.197Al0.358Si1.851O6
  • Refined Formula: Al0.36Ca0.67Fe0.20Mg0.80Na0.10O6Si1.85Ti0.03
  • 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]

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_1818326

  • 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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