Inorganic Solid Phases

Na0.04Ca18.66Mg1.22Ti0.30Mn0.14Fe2+1.23Fe3+0.46Al9.86Si18.10Cl0.07O68.42[OH]5.62F3.89 (Ca19.06Mg2.71Ti0.16Fe1.45Al8.82[SiO4]10[Si2O7]4O[OH]7.56F1.44) Crystal Structure

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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; 25 (determination of cell parameters), automatic diffractometer; Nicolet R3m (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): positions of non-H atoms determined, full-matrix least-squares refinement; 1959 reflections, R = 0.032; wR = 0.033
  • Sample Detail(s): vesuvianite sample from unknown, electron microprobe analysis; Na0.04Ca18.66Mg1.22Ti0.30Mn0.14Fe2+1.23Fe3+0.46Al9.86Si18.10Cl0.07O68.42[OH]5.62F3.89, single crystal (determination of cell parameters), single crystal, 0.24×0.24×0.26 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca18.66Mg1.22Ti0.3Fe1.83Al9.86Si18.1O68.42[OH]5.62F3.96
  • Alphabetic Formula: Al9.86Ca18.66F3.96Fe1.83Mg1.22O68.42[OH]5.62Si18.1Ti0.3
  • Published Formula: Na0.04Ca18.66Mg1.22Ti0.30Mn0.14Fe2+1.23Fe3+0.46Al9.86Si18.10Cl0.07O68.42[OH]5.62F3.89
  • Refined Formula: Al9.96Ca18.70F3.96Fe1.83H5.62Mg1.22O74.04Si18Ti0.30
  • Wyckoff Sequence: 126,k14hfe5dc
  • Z Formula Units: 2
  • Density: ρ = 3.41 Mg·m−3
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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_1818964

  • 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)

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