Inorganic Solid Phases

Ca1.0Mg0.39Ti0.48Al0.13(Al0.74Si1.26)O6 (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): precession photographs (determination of cell parameters), automatic diffractometer; Picker (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, 667 reflections, wR = 0.025
  • Sample Detail(s): diopside sample from meteorite Allende, electron microprobe analysis; 32.8 wt.% SiO2, 19.3 wt.% Al2O3, 24.6 wt.% CaO, 10.7 wt.% Ti2O3, 4.7 wt.% TiO2, 6.7 wt.% MgO, single crystal (determination of cell parameters), single crystal, 0.1 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaMg0.39Ti0.48Al0.87Si1.26O6
  • Alphabetic Formula: Al0.87CaMg0.39O6Si1.26Ti0.48
  • Published Formula: Ca1.0Mg0.39Ti0.48Al0.13(Al0.74Si1.26)O6
  • Refined Formula: Al0.86CaMg0.39O6Si1.27Ti0.48
  • Wyckoff Sequence: 15,f4e2
  • Z Formula Units: 4
  • Density: ρ = 3.37 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
B [nm2]
Type
Computed
Beq [nm2]

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_1615654

  • 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