Inorganic Solid Phases

Ca1.00Fe3+0.37Mg0.55Al0.53Si1.55O6 (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; 24 (determination of cell parameters), automatic diffractometer; Japan, Tsukuba, High Energy Accelerator Research Organization (KEK), Photon Factory, BL-14A (determination of structural parameters), X-rays, Mo Kα; λ = 0.070930 nm (determination of cell parameters), X-rays, synchrotron; λ = 0.0750(1) nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 3108 reflections, R = 0.028; wR = 0.031
  • Sample Detail(s): sample prepared from Fe2O3 (hematite), Al2O3, MgO, SiO2, electron microprobe analysis; Ca1.00(Mg0.55Fe3+0.37Al0.08)(Si1.55Al0.45)O6, single crystal (determination of cell parameters), single crystal, 0.060 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: CaMg0.55Fe0.37Al0.53Si1.55O6
  • Alphabetic Formula: Al0.53CaFe0.37Mg0.55O6Si1.55
  • Published Formula: Ca1.00Fe3+0.37Mg0.55Al0.53Si1.55O6
  • Refined Formula: Al0.53CaFe0.37Mg0.55O6Si1.55
  • Wyckoff Sequence: 15,f4e2
  • Z Formula Units: 4
  • Density: ρ = 3.44 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
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_1237330

  • 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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