Inorganic Solid Phases

(Ca0.89Na0.05Mg0.06)(Mg0.74Fe0.11Al0.14Ti0.01)(Si1.88Al0.12)O6.00 (Na0.05Ca0.89Mg0.8Ti0.01Fe0.11Al0.26Si1.88O6, p = 17.6 GPa) Crystal Structure

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General Information

  • Phase Label(s): Na0.05Ca0.89Mg0.8Ti0.01Fe0.11Al0.26Si1.88O6
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): augite
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • Measurement Detail(s): automatic diffractometer; 130 (determination of cell parameters), automatic diffractometer; U.S.A. Illinois, Argonne National Laboratory, Advanced Photon Source, GSECARS, 13-BM-C beamline (determination of structural parameters), X-rays, synchrotron; λ = 0.04344 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters), p = 17.6 GPa (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined; pressure dependence studied, least-squares refinement; 32 variables; 129 reflections; I > 2σ(I), R = 0.0422; wR = 0.0997
  • Sample Detail(s): augite sample from China, Hebei Province, Zhangjiakou, Damaping pyroxenite, electron microprobe analysis; (Ca0.89Na0.05Mg0.06)(Mg0.74Fe0.11Al0.14Ti0.01)(Si1.88Al0.12)O6.00, single crystal (determination of cell parameters), single crystal, 0.010×0.035×0.040 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.05Ca0.89Mg0.8Ti0.01Fe0.11Al0.26Si1.88O6
  • Alphabetic Formula: Al0.26Ca0.89Fe0.11Mg0.8Na0.05O6Si1.88Ti0.01
  • Published Formula: (Ca0.89Na0.05Mg0.06)(Mg0.74Fe0.11Al0.14Ti0.01)(Si1.88Al0.12)O6.00
  • Refined Formula: Al0.26Ca0.89Fe0.11Mg0.80Na0.05O6Si1.88Ti0.01
  • Wyckoff Sequence: 15,f4e2
  • Z Formula Units: 4
  • Density: ρ = 3.77 Mg·m−3
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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
U [nm2]
Type
Computed
Beq [nm2]

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_1245001

  • 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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