Inorganic Solid Phases

Ca19(Al,Mg)12.47(Fe,Mn)0.53B0.49[(SiO4)8.23(H4O4)1.77](Si2O7)4[(OH)5.6(O,F)2.4[(O,OH,F)1.82Cl0.18] (Ca19Mg3.22Fe0.58Al9.11[SiO4]8[Si2O7]4B0.81Cl0.1O2.24[OH]15F0.36) Crystal Structure

General Information

  • Phase Label(s): Ca19Mg3.22Fe0.58Al9.11[SiO4]8[Si2O7]4B0.81Cl0.1O2.24[OH]15F0.36
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): vesuvianite
  • Pearson Symbol: tP270
  • Space Group: 126
  • Phase Prototype: Ca19Mg3.5Fe0.6Al9.1[SiO4]8[Si2O7]4B0.8Cl0.1O2.5[OH]15.0F0.4
  • Measurement Detail(s): automatic diffractometer; 37 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, disilicate, borate, chloride, fluoride
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, least-squares refinement; 168 variables; 1175 reflections; F > 4σ(F), R = 0.0370; wR = 0.0928
  • Sample Detail(s): vesuvianite sample from Russia, Sakha (Yakutia), Vilyui River, electron microprobe analysis; Ca19Ti0.02Al9.02Mg3.22Mn2+0.16Fe3+0.58B0.81Al0.09Si16.02S6+0.03O62.6[OH]14.95F0.36Cl0.09, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca19Mg3.5Fe0.6Al9.1[SiO4]8[Si2O7]4B0.8Cl0.1O2.5[OH]15.0F0.4
  • Alphabetic Formula: Al9.1B0.8Ca19Cl0.1F0.4Fe0.6Mg3.5O2.5[OH]15.0[SiO4]8[Si2O7]4
  • Published Formula: Ca19(Al,Mg)12.47(Fe,Mn)0.53B0.49[(SiO4)8.23(H4O4)1.77](Si2O7)4[(OH)5.6(O,F)2.4[(O,OH,F)1.82Cl0.18]
  • Refined Formula: Al12.47B0.48Ca19Cl0.18Fe0.53H12.68O77.82Si16.23
  • Wyckoff Sequence: 126,k14h2fe3dcb
  • Z Formula Units: 2
  • Density: ρ = 3.26 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1217139

  • 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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