Inorganic Solid Phases

Ca19(Al,Fe)(Al,Mg,Ti,Mn,Fe)8Al4(B,?)1−5(OH,F)8O3(SiO4)10(SiO7)4 (Ca19Mg4.8Ti0.5Fe1.4Al6.3[SiO4]10[Si2O7]4B3.4O7.9[OH]3.1) Crystal Structure

General Information

  • Phase Label(s): Ca19Mg4.8Ti0.5Fe1.4Al6.3[SiO4]10[Si2O7]4B3.4O7.9[OH]3.1
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): vesuvianite
  • Pearson Symbol: tP286
  • Space Group: 126
  • Phase Prototype: Ca19Mg4.8Ti0.5Fe1.5Al6.2[SiO4]10[Si2O7]4B2.2O3[OH]8
  • 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, borate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1745 reflections; F > 3σ(F), R = 0.039; wR = 0.037
  • Sample Detail(s): vesuvianite sample from Russia, Sakha (Yakutia), Vilyui River, electron microprobe analysis, isotope dilution mass spectroscopy; Na0.01Ca19.10Mg4.78Mn2+0.02Ti0.51Fe2+1.36Al6.76Si17.48B3.38[O,OH]xF0.39Cl0.02, single crystal (determination of cell parameters), single crystal, 0.17 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca19Mg4.8Ti0.5Fe1.5Al6.2[SiO4]10[Si2O7]4B2.2O3[OH]8
  • Alphabetic Formula: Al6.2B2.2Ca19Fe1.5Mg4.8O3[OH]8[SiO4]10[Si2O7]4Ti0.5
  • Published Formula: Ca19(Al,Fe)(Al,Mg,Ti,Mn,Fe)8Al4(B,?)1−5(OH,F)8O3(SiO4)10(SiO7)4
  • Refined Formula: Al11.20B4.80Ca19Fe1.20H8Mg0.60O78.72Si18
  • Wyckoff Sequence: 126,k15h2fe3dca
  • Z Formula Units: 2
  • Density: ρ = 3.37 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_1922349

  • 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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