Inorganic Solid Phases

Si1.967Al0.032Ti0.010Fe2+0.836Fe3+0.014Mn0.029Mg0.918Ca0.191Na0.003O6 (Na0.01Ca0.19Mg0.92Ti0.01Mn0.03Fe0.85Al0.03Si1.97O6) Crystal Structure

General Information

  • Phase Label(s): Na0.01Ca0.19Mg0.92Ti0.01Mn0.03Fe0.85Al0.03Si1.97O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): pigeonite
  • Pearson Symbol: mP44
  • Space Group: 14
  • Phase Prototype: Ca0.2Mg0.9Fe0.9Si2O6
  • Measurement Detail(s): automatic diffractometer; 900 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (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, full-matrix least-squares refinement on F2, R = 0.0413; wR = 0.0428
  • Sample Detail(s): pigeonite sample from Brazil, Parana, sample prepared from pigeonite, electron microprobe analysis; composition detected as Si1.967Al0.032Ti0.010Fe2+0.836Fe3+0.014Mn0.029Mg0.918Ca0.191Na0.003O6, single crystal (determination of cell parameters), single crystal, 0.12×0.19×0.35 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.01Ca0.19Mg0.92Ti0.01Mn0.03Fe0.85Al0.03Si1.97O6
  • Alphabetic Formula: Al0.03Ca0.19Fe0.85Mg0.92Mn0.03Na0.01O6Si1.97Ti0.01
  • Published Formula: Si1.967Al0.032Ti0.010Fe2+0.836Fe3+0.014Mn0.029Mg0.918Ca0.191Na0.003O6
  • Refined Formula: Al0.03Ca0.20Fe0.93Mg0.94Mn0.03Na0O6Si1.97Ti0.01
  • Wyckoff Sequence: 14,e11
  • Z Formula Units: 4
  • Density: ρ = 3.57 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_1712225

  • 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