Inorganic Solid Phases

Ca19(Mn,Fe2+)(F,OH)2(Mg,Fe2+,Mn,Al,Fe3+,Ti)8Al4(OH,F,O)8(SiO4)10(Si2O7)4 (Ca19Fe1.6Al11.4[SiO4]10[Si2O7]4[OH]8F2) Crystal Structure

General Information

  • Phase Label(s): Ca19Fe1.6Al11.4[SiO4]10[Si2O7]4[OH]8F2
  • 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 (determination of cell parameters), automatic diffractometer; Rigaku AFC5 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, disilicate, fluoride
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 1498 reflections; F > 3σ(F), R = 0.033; wR = 0.039
  • Sample Detail(s): vesuvianite sample from Japan, Okayama Prefecture, Sampo mine, electron microprobe analysis; 36.16 wt.% SiO2, 4.82 wt.% FeO, 15.48 wt.% Al2O3, 35.39 wt.% CaO, 1.29 wt.% F, 1.83 wt.% TiO2, 0.21 wt.% MnO, 1.68 wt.% MgO, 0.02 wt.% Na2O. 0.01 wt.% K2O, single crystal (determination of cell parameters), single crystal, 0.18 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca19Fe2.5Al10.5[SiO4]10[Si2O7]4O0.5[OH]4.5F5
  • Alphabetic Formula: Al10.5Ca19F5Fe2.5O0.5[OH]4.5[SiO4]10[Si2O7]4
  • Published Formula: Ca19(Mn,Fe2+)(F,OH)2(Mg,Fe2+,Mn,Al,Fe3+,Ti)8Al4(OH,F,O)8(SiO4)10(Si2O7)4
  • Refined Formula: Al10.48Ca19F2Fe2.52H8O76Si18
  • 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1616847

  • 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

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