Inorganic Solid Phases

vesuvianite from Obira (Ca18.95Mg0.78Fe2.56Al9.71[SiO4]10[Si2O7]4Cl0.73O2.27[OH]4F3) Crystal Structure

General Information

  • Phase Label(s): Ca18.95Mg0.78Fe2.56Al9.71[SiO4]10[Si2O7]4Cl0.73O2.27[OH]4F3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): vesuvianite
  • Pearson Symbol: tP264
  • Space Group: 126
  • Phase Prototype: Ca19Mg0.8Fe2.2Al10.0[SiO4]10[Si2O7]4Cl0.7[OH]6.3F3
  • Measurement Detail(s): automatic diffractometer; 25 (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, chloride, fluoride, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1821 reflections; F > 3σ(F), R = 0.038; wR = 0.047
  • Sample Detail(s): vesuvianite sample from Japan, Oita Prefecture, Obira mine, electron microprobe analysis; Si18.02Ti0.14Al9.69Fe2+2.36Mn2+0.06Mg0.78Ca18.94Na0.01F3.00Cl0.73OxHy, single crystal (determination of cell parameters), single crystal, 0.15 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca19Mg0.8Fe2.2Al10.0[SiO4]10[Si2O7]4Cl0.7[OH]6.3F3
  • Alphabetic Formula: Al10.0Ca19Cl0.7F3Fe2.2Mg0.8[OH]6.3[SiO4]10[Si2O7]4
  • Published Formula: vesuvianite from Obira
  • Refined Formula: Al11.04Ca19ClF5.64Fe1.96H3.36O71.36Si18
  • Wyckoff Sequence: 126,k14hfe4dc
  • Z Formula Units: 2
  • Density: ρ = 3.44 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

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_1922344

  • 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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