Inorganic Solid Phases

pyroxene (Na0.04Ca0.82Mg0.79Ti0.05Cr0.01Fe0.22Al0.25Si1.81O6) Crystal Structure

General Information

  • Phase Label(s): Na0.04Ca0.82Mg0.79Ti0.05Cr0.01Fe0.22Al0.25Si1.81O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): augite/diopside
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens AED2 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, 561 reflections, R = 0.0181
  • Sample Detail(s): pyroxene group sample from Antarctica, Victoria Land, West Ross Embayment, Mt. Melbourne volcano area, electron microprobe analysis; 48.66 wt.% SiO2, 19.46 wt.% CaO, 13.14 wt.% MgO, 7.14 wt.% Al2O3, 6.82 wt.% FeO, 1.83 wt.% TiO2, 1.18 wt.% Na2O, 0.82 wt.% Cr2O3, 0.79 wt.% Fe2O3, 0.16 wt.% MnO, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.08Ca0.77Mg0.72Ti0.05Cr0.02Mn0.01Fe0.23Al0.31Si1.8O6
  • Alphabetic Formula: Al0.31Ca0.77Cr0.02Fe0.23Mg0.72Mn0.01Na0.08O6Si1.8Ti0.05
  • Published Formula: pyroxene
  • Refined Formula: Al0.31Ca0.77Cr0.02Fe0.23Mg0.72Mn0Na0.08O6Si1.80Ti0.05
  • 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1813255

  • 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