Inorganic Solid Phases

(Ca0.94Na0.06)19Fe(Fe0.14Ti0.21Mn0.01Mg0.07Al0.57)8.13Al4Si18O70.6(OH)8 (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; Picker FACS-I (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, disilicate, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1701 reflections; I > 3σ(I), R = 0.047; wR = 0.059
  • Sample Detail(s): vesuvianite sample from Canada, Ontario, Bancroft, electron microprobe analysis; (Ca0.94Na0.06)19Fe(Fe0.14Ti0.21Mn0.01Mg0.07Al0.57)8.13Al4Si18O70.6[OH]8, single crystal (determination of cell parameters), single crystal, 0.17×0.21×0.36 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na1.14Ca17.86Mg0.569Ti1.707Mn0.08Fe2.138Al8.634[SiO4]10[Si2O7]4O2.6[OH]8
  • Alphabetic Formula: Al8.634Ca17.86Fe2.138Mg0.569Mn0.08Na1.14O2.6[OH]8[SiO4]10[Si2O7]4Ti1.707
  • Published Formula: (Ca0.94Na0.06)19Fe(Fe0.14Ti0.21Mn0.01Mg0.07Al0.57)8.13Al4Si18O70.6(OH)8
  • Refined Formula: Al9.94Ca19Fe3.06H8O78Si18
  • Wyckoff Sequence: 126,k14hfe3dc
  • Z Formula Units: 2
  • Density: ρ = 3.45 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]

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_1818563

  • 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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