Inorganic Solid Phases

Si1.90Al0.10Mg0.86Fe2+0.04Al0.03Fe3+0.05Cr0.016Ti0.008Ca0.90Na0.010Mg0.038Fe2+0.05Mn0.003O6 (Na0.1Ca0.83Mg0.89Cr0.02Fe0.08Al0.12Si1.96O6) Crystal Structure

General Information

  • Phase Label(s): Na0.1Ca0.83Mg0.89Cr0.02Fe0.08Al0.12Si1.96O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): diopside
  • Pearson Symbol: mS40
  • Space Group: 15
  • Phase Prototype: CaMgSi2O6
  • 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; 596 reflections, R = 0.0371; wR = 0.1067
  • Sample Detail(s): clinopyroxene sample from Italy, Sardinia, Montresta area, electron microprobe analysis; (Si1.90(2)Al0.10(2))(Mg0.86(2)Fe2+0.04(1)Al0.03(1)Fe3+0.05(2)Cr0.016(3)Ti0.008(2))(Ca0.90(2)Na0.010(2)Mg0.038(3)Fe2+0.05(1)Mn0.003(2))O6, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.01Ca0.9Mg0.9Cr0.02Fe0.15Al0.13Si1.9O6
  • Alphabetic Formula: Al0.13Ca0.9Cr0.02Fe0.15Mg0.9Na0.01O6Si1.9
  • Published Formula: Si1.90Al0.10Mg0.86Fe2+0.04Al0.03Fe3+0.05Cr0.016Ti0.008Ca0.90Na0.010Mg0.038Fe2+0.05Mn0.003O6
  • Refined Formula: Al0.13Ca0.90Cr0.02Fe0.14Mg0.89Mn0Na0.05O6Si1.90Ti0.01
  • Wyckoff Sequence: 15,f4e3
  • 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
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_1226382

  • 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