Inorganic Solid Phases

{Ca2.92Na0.04Mn2+0.03Mg0.01}3[Ti1.04Fe3+0.46Mg0.18Fe2+0.16Zr4+0.13V3+0.04]2(Si2.21Fe3+0.71Al0.07)3O12 (Na0.1Ca2.92Mg0.19Zr0.13Ti1.04V0.04Fe1.33Al0.07Si2.21O12) Crystal Structure

General Information

  • Phase Label(s): Na0.1Ca2.92Mg0.19Zr0.13Ti1.04V0.04Fe1.33Al0.07Si2.21O12
  • Structure Class(es): garnet family
  • Classification by Properties:
  • Mineral Name(s): schorlomite
  • Pearson Symbol: cI160
  • Space Group: 230
  • Phase Prototype: Ca3Al2[SiO4]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. Illinois, Argonne National Laboratory, Advanced Photon Source, XSD-SRS, 11-BM-B beamline (determination of structural parameters), X-rays, synchrotron; λ = 0.041338 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, wRP = 0.0592; RB = 0.0683
  • Sample Detail(s): schorlomite sample from U.S.A. Arkansas, Magnet Cove, electron microprobe analysis; amounts of Ca3Fe2Si3(21.58 %),Ca3TiMgSi3O12(17.95 %),Ca3TiFeSi3O12(15.87 %), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.1Ca2.92Mg0.19Zr0.13Ti1.04V0.04Fe1.33Al0.07Si2.21O12
  • Alphabetic Formula: Al0.07Ca2.92Fe1.33Mg0.19Na0.1O12Si2.21Ti1.04V0.04Zr0.13
  • Published Formula: {Ca2.92Na0.04Mn2+0.03Mg0.01}3[Ti1.04Fe3+0.46Mg0.18Fe2+0.16Zr4+0.13V3+0.04]2(Si2.21Fe3+0.71Al0.07)3O12
  • Refined Formula: Al0.07Ca2.89Fe1.33Mg0.19Na0.10O12Si2.22Ti1.03V0.04Zr0.13
  • Wyckoff Sequence: 230,hdca
  • Z Formula Units: 8
  • Density: ρ = 3.80 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_1643066

  • 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