Inorganic Solid Phases

Ca0.99Mg0.99Fe0.03Si2O6 (SREF), Ca1.00Mg0.97(Fe,Ni,Mn)0.03Si2O6 (EMPA) (Ca0.99Mg0.98Fe0.03Si2O6) Crystal Structure

General Information

  • Phase Label(s): Ca0.99Mg0.98Fe0.03Si2O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): diopside
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW1710 (determination of structural parameters), X-rays (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, RP = 0.094; wRP = 0.124; RB = 0.049
  • Sample Detail(s): pyroxene group sample from Canada, Quebec, Argenteuil County, Laurel, sample prepared from pyroxene, olivine, electron microprobe analysis; 53.04 wt.% SiO2, 1.84 wt.% Al2O3, 0.10 wt.% TiO2, 0.02 wt.% Cr2O3, 1.28 wt.% FeO, 0.04 wt.% MnO, 0.03 wt.% NiO, 17.84 wt.% MgO, 25.58 wt.% CaO; amounts of olivine (19.9 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca0.99Mg0.98Fe0.03Si2O6
  • Alphabetic Formula: Ca0.99Fe0.03Mg0.98O6Si2
  • Published Formula: Ca0.99Mg0.99Fe0.03Si2O6 (SREF), Ca1.00Mg0.97(Fe,Ni,Mn)0.03Si2O6 (EMPA)
  • Refined Formula: Ca0.97Fe0.04Mg0.99O6Si2
  • Wyckoff Sequence: 15,f4e2
  • Z Formula Units: 4
  • Density: ρ = 3.28 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_1013892

  • 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