Inorganic Solid Phases

(Ca0.845Na0.025Mn0.007Mg0.040Fe2+0.083)(Mg0.809Fe2+0.095Al0.020Fe3+0.065Ti0.010Cr0.001)(Si1.918Al0.082)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 = 0.0224
  • Sample Detail(s): clinopyroxene sample from Italy, Aeolian Islands, Lipari, San Nicola, electron microprobe analysis; 52.24(39) wt.% SiO2, 0.36(9) wt.% TiO2, 2.35(21) wt.% Al2O3, 0.04(6) wt.% Cr2O3, 7.92(77) wt.% FeO, 0.23(4) wt.% MnO, 15.51(28) wt.% MgO, 21.47(55) wt.% CaO, 0.35(3) wt.% Na2O, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.025Ca0.845Mg0.849Ti0.01Cr0.001Mn0.007Fe0.243Al0.102Si1.918O6
  • Alphabetic Formula: Al0.102Ca0.845Cr0.001Fe0.243Mg0.849Mn0.007Na0.025O6Si1.918Ti0.01
  • Published Formula: (Ca0.845Na0.025Mn0.007Mg0.040Fe2+0.083)(Mg0.809Fe2+0.095Al0.020Fe3+0.065Ti0.010Cr0.001)(Si1.918Al0.082)O6
  • Refined Formula: Al0.10Ca0.84Cr0Fe0.24Mg0.85Mn0.01Na0.03O6Si1.92Ti0.01
  • Wyckoff Sequence: 15,f4e3
  • Z Formula Units: 4
  • Density: ρ = 3.36 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_1231894

  • 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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