Inorganic Solid Phases

Ca19.5Fe(Fe0.06Ti0.04Mg0.17Al0.73)7.88Al4Si18O70.4(OH)8 (Ca19.5Mg1.34Ti0.315Fe1.473Al9.752[SiO4]10[Si2O7]4O2.4[OH]8) Crystal Structure

General Information

  • Phase Label(s): Ca19.5Mg1.34Ti0.315Fe1.473Al9.752[SiO4]10[Si2O7]4O2.4[OH]8
  • 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; Picker (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, disilicate, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 3390 reflections; I > 1.65σ(I), R = 0.050; wR = 0.044
  • Sample Detail(s): vesuvianite sample from Canada, Quebec, Wakefield, electron microprobe analysis; Ca19.5Fe(Fe0.06Ti0.04Mg0.17Al0.73)7.88Al4Si18O70.4[OH]8, single crystal (determination of cell parameters), single crystal, 0.34 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca19.5Mg1.34Ti0.315Fe1.473Al9.752[SiO4]10[Si2O7]4O2.4[OH]8
  • Alphabetic Formula: Al9.752Ca19.5Fe1.473Mg1.34O2.4[OH]8[SiO4]10[Si2O7]4Ti0.315
  • Published Formula: Ca19.5Fe(Fe0.06Ti0.04Mg0.17Al0.73)7.88Al4Si18O70.4(OH)8
  • Refined Formula: Al11.52Ca19Fe1.48H8O78Si18
  • Wyckoff Sequence: 126,k14hfe3dc
  • Z Formula Units: 2
  • Density: ρ = 3.43 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1818564

  • 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