Inorganic Solid Phases

vesuvianite (Ca19.06Mg2.71Ti0.16Fe1.45Al8.82[SiO4]10[Si2O7]4O[OH]7.56F1.44) Crystal Structure

General Information

  • Phase Label(s): Ca19.06Mg2.71Ti0.16Fe1.45Al8.82[SiO4]10[Si2O7]4O[OH]7.56F1.44
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): vesuvianite
  • Pearson Symbol: tP260
  • Space Group: 126
  • Phase Prototype: Ca19Mg1.7Ti0.2Mn0.1Fe1.8Al9.2[SiO4]10[Si2O7]4O[OH]9
  • Measurement Detail(s): automatic diffractometer; 20 (determination of cell parameters), automatic diffractometer; U.S.A. Missouri, Columbia, University of Missouri Research Reactor Center, MURR reactor, 2XE (determination of structural parameters), neutrons; λ = 0.1068 nm (determination of cell and structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, disilicate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 1448 reflections; F > 2.5σ(F), wR = 0.039
  • Sample Detail(s): vesuvianite sample from Kenya, Kallad-Namanga area, electron microprobe analysis; Mg2.74Al8.75Si18.19Ca18.68Ti0.16Mn0.01Fe2+1.47[O,OH]xF1.25, single crystal (determination of cell parameters), single crystal, 4.7×7.8×11.0 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca19Mg1.8Ti0.2Fe1.4Al9.6[SiO4]10[Si2O7]4[OH]8.6F1.4
  • Alphabetic Formula: Al9.6Ca19F1.4Fe1.4Mg1.8[OH]8.6[SiO4]10[Si2O7]4Ti0.2
  • Published Formula: vesuvianite
  • Refined Formula: Al8.74Ca19.06F1.44Fe1.43H7.56Mg2.68O76.56Si18Ti0.15
  • Wyckoff Sequence: 126,k14hfe3dc
  • Z Formula Units: 2
  • Density: ρ = 3.41 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_1014159

  • 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