Inorganic Solid Phases

72 mole % diopside (CaMgSi2O6) - 28 mole % CaTiAl2O6 solid solution (CaMg0.39Ti0.48Al0.87Si1.26O6) Crystal Structure

General Information

  • Phase Label(s): CaMg0.39Ti0.48Al0.87Si1.26O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): diopside
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE (determination of structural parameters), X-rays (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 332 reflections; I > 3σ(I), R = 0.064
  • Sample Detail(s): pyroxene group sample from synthetic, electron microprobe analysis; 36.26 wt.% SiO2, 9.44 wt.% TiO2, 25.39 wt.% CaO, 12.40 wt.% MgO, 16.03 wt.% Al2O3, powder (determination of cell parameters), single crystal, 0.125×0.16×0.5 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaMg0.72Ti0.28Al0.56Si1.44O6
  • Alphabetic Formula: Al0.56CaMg0.72O6Si1.44Ti0.28
  • Published Formula: 72 mole % diopside (CaMgSi2O6) - 28 mole % CaTiAl2O6 solid solution
  • Refined Formula: Al0.72CaMg0.66O6Si1.36Ti0.26
  • Wyckoff Sequence: 15,f4e2
  • Z Formula Units: 4
  • Density: ρ = 3.33 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

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_1626117

  • 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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