Inorganic Solid Phases

Ca18.97Na0.03Ti4+0.14Al9.61Fe3+1.49Mg1.81Mn2+0.05Si17.74S6+0.01O68.57(OH)9.43 (Na1.14Ca17.86Mg0.569Ti1.707Mn0.08Fe2.138Al8.634[SiO4]10[Si2O7]4O2.6[OH]8) Crystal Structure

General Information

  • Phase Label(s): Na1.14Ca17.86Mg0.569Ti1.707Mn0.08Fe2.138Al8.634[SiO4]10[Si2O7]4O2.6[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; Siemens SMART (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, disilicate, oxide
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, least-squares refinement; 314 variables; 3253 reflections, R = 0.0381; wR = 0.0970
  • Sample Detail(s): vesuvianite sample from Japan, Hiroshima Prefecture, Tojyo, electron microprobe analysis; Ca18.97Na0.03Ti4+0.14Al9.61Fe3+1.49Mg1.81Mn2+0.05Si17.74S6+0.01[OH]9.43 calculated on the basis of 78 (O+F), single crystal (determination of cell parameters), single crystal, 0.20×0.20×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.03Ca18.97Mg1.81Ti0.14Mn0.05Fe1.49Al9.63[SiO4]9.74[Si2O7]4O1.61[OH]9.43
  • Alphabetic Formula: Al9.63Ca18.97Fe1.49Mg1.81Mn0.05Na0.03O1.61[OH]9.43[SiO4]9.74[Si2O7]4Ti0.14
  • Published Formula: Ca18.97Na0.03Ti4+0.14Al9.61Fe3+1.49Mg1.81Mn2+0.05Si17.74S6+0.01O68.57(OH)9.43
  • Refined Formula: Al11.55Ca19Fe1.46H8.96O78Si17.66
  • Wyckoff Sequence: 85,g29fedc6ba
  • 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

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_1223480

  • 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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