Inorganic Solid Phases

Ca1.00(Mg0.45Fe3+0.35Ti0.02Al0.18)(Si0.71Al0.21Fe3+0.08)2O6 (Ca0.61Mg0.76Fe0.45Al0.21Si1.79O6) Crystal Structure

General Information

  • Phase Label(s): Ca0.61Mg0.76Fe0.45Al0.21Si1.79O6
  • 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 parameters), automatic diffractometer; ADP-2 (determination of structural parameters), X-rays, Co Kα; λ = 0.178897 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, Rietveld refinement; 45 variables, RP = 0.0377; wRP = 0.0489; RB = 0.0301
  • Sample Detail(s): diopside sample from Russia, Urals, Chelyabinsk area, sample prepared from diopside, electron microprobe analysis; Ca1.00Fe3+0.51Mg0.45Ti0.02Al0.60Si1.43O6; amounts of hematite and quartz, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CaMg0.46Fe0.52Al0.60Si1.42O6
  • Alphabetic Formula: Al0.60CaFe0.52Mg0.46O6Si1.42
  • Published Formula: Ca1.00(Mg0.45Fe3+0.35Ti0.02Al0.18)(Si0.71Al0.21Fe3+0.08)2O6
  • Refined Formula: Al0.60CaFe0.51Mg0.45O6Si1.44
  • Wyckoff Sequence: 15,f4e2
  • Z Formula Units: 4
  • Density: ρ = 3.47 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1601619

  • 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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