Inorganic Solid Phases

Ca19(Al,Mg,Fe)13[SiO4]10[Si2O7]4O(F,OH)9 (Ca18.9Mg2.8Fe1.2Al10[SiO4]10[Si2O7]4O1.8[OH]8.0F0.2) Crystal Structure

General Information

  • Phase Label(s): Ca18.9Mg2.8Fe1.2Al10[SiO4]10[Si2O7]4O1.8[OH]8.0F0.2
  • 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; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα (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 on F2; 1108 reflections, R = 0.043; wR = 0.063
  • Sample Detail(s): fluorvesuvianite sample from Russia, Karelia, Pitkaranta, electron microprobe analysis; Ca19.03(Al10.38Mg1.39Fe2+1.15Mn2+0.04)12.96Si18.01O68.00[F7.16OH1.64O0.80]9.60, single crystal (determination of cell parameters), single crystal, 0.005×0.005×0.06 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca19.03Mg1.39Fe1.19Al10.38Si0.01[SiO4]10[Si2O7]4O0.8[OH]1.64F7.16
  • Alphabetic Formula: Al10.38Ca19.03F7.16Fe1.19Mg1.39O0.8[OH]1.64Si0.01[SiO4]10[Si2O7]4
  • Published Formula: Ca19(Al,Mg,Fe)13[SiO4]10[Si2O7]4O(F,OH)9
  • Refined Formula: Al10.27Ca19F5.76Fe1.37H2Mg1.36O72.24Si17.61
  • 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1821051

  • 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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