Inorganic Solid Phases

(Ca0.861Na0.025Mn0.007Mg0.030Fe2+0.077)(Mg0.792Fe2+0.108Al0.023Fe3+0.062Ti0.011Cr0.004)(Si1.915Al0.085)O6 (Na0.01Ca0.855Mg0.912Ti0.007Cr0.005Mn0.005Fe0.155Al0.099Si1.949O6) Crystal Structure

General Information

  • Phase Label(s): Na0.01Ca0.855Mg0.912Ti0.007Cr0.005Mn0.005Fe0.155Al0.099Si1.949O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): augite
  • Pearson Symbol: mS44
  • Space Group: 15
  • Phase Prototype: Ca0.8Mg1.2Si2O6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; I > 3σ(I), R = 0.0217
  • Sample Detail(s): clinopyroxene sample from Italy, Aeolian Islands, Lipari, San Nicola, electron microprobe analysis; 51.47(43) wt.% SiO2, 0.40(7) wt.% TiO2, 2.46(27) wt.% Al2O3, 0.14(13) wt.% Cr2O3, 7.93(67) wt.% FeO, 0.21(5) wt.% MnO, 14.85(27) wt.% MgO, 21.60(48) wt.% CaO, 0.34(3) wt.% Na2O, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.025Ca0.861Mg0.822Ti0.011Cr0.004Mn0.007Fe0.247Al0.108Si1.915O6
  • Alphabetic Formula: Al0.108Ca0.861Cr0.004Fe0.247Mg0.822Mn0.007Na0.025O6Si1.915Ti0.011
  • Published Formula: (Ca0.861Na0.025Mn0.007Mg0.030Fe2+0.077)(Mg0.792Fe2+0.108Al0.023Fe3+0.062Ti0.011Cr0.004)(Si1.915Al0.085)O6
  • Refined Formula: Al0.11Ca0.86Cr0Fe0.25Mg0.82Mn0.01Na0.02O6Si1.91Ti0.01
  • Wyckoff Sequence: 15,f4e3
  • 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1231895

  • 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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