Inorganic Solid Phases

(Ca0.87Mg0.59Fe2+0.21Ti4+0.06Al0.17)(Si1.72Al0.28)O6 (Ca0.75Mg0.9Ti0.02Fe0.30Al0.1Si1.92O6) Crystal Structure

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General Information

  • Phase Label(s): Ca0.75Mg0.9Ti0.02Fe0.30Al0.1Si1.92O6
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): augite
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • Measurement Detail(s): automatic diffractometer (determination of cell and structural parameters), X-rays (determination of cell and structural parameters), p = 0.0001 GPa (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined; pressure dependence studied, least-squares refinement, wR = 0.033
  • Sample Detail(s): fassaite sample from meteorite Angra dos Reis, single crystal (determination of cell parameters), single crystal, 0.040×0.080×0.100 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca0.87Mg0.6Ti0.1Fe0.21Al0.45Si1.72O6
  • Alphabetic Formula: Al0.45Ca0.87Fe0.21Mg0.6O6Si1.72Ti0.1
  • Published Formula: (Ca0.87Mg0.59Fe2+0.21Ti4+0.06Al0.17)(Si1.72Al0.28)O6
  • Refined Formula: Al0.43Ca0.97Fe0.23Mg0.58O6Si1.73Ti0.06
  • Wyckoff Sequence: 15,f4e2
  • Z Formula Units: 4
  • Density: ρ = 3.36 Mg·m−3
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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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1214354

  • 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)

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