Inorganic Solid Phases

Ca18.92Na0.08(Al10.40Fe1.24Mg1.03Ti0.33)Si17.90O69(OH)5.2F3.345Cl0.455 (Ca19MgTi0.33Fe1.24Al10.4Si18Cl0.5O69[OH]5.2F3.3) Crystal Structure

General Information

  • Phase Label(s): Ca19MgTi0.33Fe1.24Al10.4Si18Cl0.5O69[OH]5.2F3.3
  • 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; Enraf-Nonius CAD4 (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, silicate, chloride, fluoride
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 160 variables; 742 reflections; I > 2σ(I), R = 0.0282; wR = 0.0615
  • Sample Detail(s): vesuvianite sample from Russia, Polar Yakutia, Tas-Khayakhtakh Mountains, electron microprobe analysis; Ca18.93Na0.07Ti4+0.33Al10.75Mg1.04Mn2+0.06Fe2+1.13Si18.19B3+0.25O71.46[OH]2.86F3.17Cl0.51, single crystal (determination of cell parameters), single crystal, 0.036 mm (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca19MgTi0.33Fe1.24Al10.4Si18Cl0.5O69[OH]5.2F3.3
  • Alphabetic Formula: Al10.4Ca19Cl0.5F3.3Fe1.24MgO69[OH]5.2Si18Ti0.33
  • Published Formula: Ca18.92Na0.08(Al10.40Fe1.24Mg1.03Ti0.33)Si17.90O69(OH)5.2F3.345Cl0.455
  • Refined Formula: Al10.40Ca18.92Cl0.46F3.34Fe1.24H5.20Mg1.03Na0.08O74.20Si17.90Ti0.33
  • Wyckoff Sequence: 126,k14hfe4dc
  • 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1220549

  • 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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