Inorganic Solid Phases

Si1.87Al0.13Mg0.82Fe2+0.043Al0.03Fe3+0.09Cr0.012Ti0.013Ca0.83Na0.018Mg0.060Fe2+0.089Mn0.005O6 (Na0.02Ca0.83Mg0.88Fe0.25Al0.16Si1.87O6) Crystal Structure

General Information

  • Phase Label(s): Na0.02Ca0.83Mg0.88Fe0.25Al0.16Si1.87O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): augite/diopside
  • Pearson Symbol: mS44
  • Space Group: 15
  • Phase Prototype: Ca0.8Mg1.2Si2O6
  • Measurement Detail(s): automatic diffractometer; 24 (determination of cell parameters), automatic diffractometer; KM-4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 51 variables; 577 reflections, R = 0.0229; wR = 0.0586
  • Sample Detail(s): clinopyroxene sample from Italy, Sardinia, Montresta area, electron microprobe analysis; (Si1.87(2)Al0.13(2))(Mg0.82(2)Fe2+0.043(6)Al0.03(1)Fe3+0.09(3)Cr0.012(4)Ti0.013(2))(Ca0.83(2)Na0.018(1)Mg0.060(5)Fe2+0.089(8)Mn0.005(2))O6, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.02Ca0.83Mg0.88Fe0.25Al0.16Si1.87O6
  • Alphabetic Formula: Al0.16Ca0.83Fe0.25Mg0.88Na0.02O6Si1.87
  • Published Formula: Si1.87Al0.13Mg0.82Fe2+0.043Al0.03Fe3+0.09Cr0.012Ti0.013Ca0.83Na0.018Mg0.060Fe2+0.089Mn0.005O6
  • Refined Formula: Al0.16Ca0.83Cr0.01Fe0.22Mg0.88Mn0.01Na0.07O6Si1.87Ti0.01
  • 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

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_1226379

  • 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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