Inorganic Solid Phases

[Ca0.61Na0.09Mg0.90Fe2+0.11Fe3+0.10Al0.16Ti0.02][Si1.83Al0.17]O6 (Na0.06Ca0.9Mg0.71Ti0.01Fe0.3Al0.14Si1.88O6) Crystal Structure

General Information

  • Phase Label(s): Na0.06Ca0.9Mg0.71Ti0.01Fe0.3Al0.14Si1.88O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): aegirine-augite
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; 4-circle (determination of structural parameters), X-rays, Cu Kα1; λ = 0.15405 nm (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 944 reflections; I > 0σ(I), R = 0.049; wR = 0.054
  • Sample Detail(s): augite sample from New Zealand, Kakanui, powder (determination of cell parameters), single crystal, 0.03×0.13×0.160 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.09Ca0.61Mg0.90Ti0.02Fe0.21Al0.33Si1.83O6
  • Alphabetic Formula: Al0.33Ca0.61Fe0.21Mg0.90Na0.09O6Si1.83Ti0.02
  • Published Formula: [Ca0.61Na0.09Mg0.90Fe2+0.11Fe3+0.10Al0.16Ti0.02][Si1.83Al0.17]O6
  • Refined Formula: Al0.34Ca0.62Fe0.21Mg0.90Na0.09O6Si1.82Ti0.02
  • Wyckoff Sequence: 15,f4e2
  • Z Formula Units: 4
  • Density: ρ = 3.34 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
B [nm2]
Type
Computed
Beq [nm2]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1715708

  • 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

    Citation copied