Inorganic Solid Phases

[Ca,Ln3+,Na]19[Al,Fe3,Mg,Fe2+,Mn,Ti]13+x[Si]18−yO68[O,OH,F]10, x> y (H1.9Ca18.8Mg3.9Ti0.3Fe2.0Al7.0Si18B2.9O77.5F1.2) Crystal Structure

General Information

  • Phase Label(s): H1.9Ca18.8Mg3.9Ti0.3Fe2.0Al7.0Si18B2.9O77.5F1.2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): wiluite
  • Pearson Symbol: tP318
  • Space Group: 126
  • Phase Prototype: Ca18.8Mg3.9Ti0.3Fe2.0Al7.0[SiO4]10[Si2O7]4B2.9O7.6[OH]1.9F1.2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nicolet R3m (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): borate, silicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1890 reflections, R = 0.034; wR = 0.034
  • Sample Detail(s): vesuvianite sample from Canada, Quebec, Ottawa County, Templeton Township, electron microprobe analysis; Si18.06Al6.91Ti0.37Mg3.66Mn0.11Fe2+2.31Ca18.39Na0.01Ln0.60B2.60S0.01F1.23OH1.74, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca19Mg3.66Ti0.37Fe2.42Al6.91Si18.06B2.61O75.03[OH]1.74F1.23
  • Alphabetic Formula: Al6.91B2.61Ca19F1.23Fe2.42Mg3.66O75.03[OH]1.74Si18.06Ti0.37
  • Published Formula: [Ca,Ln3+,Na]19[Al,Fe3,Mg,Fe2+,Mn,Ti]13+x[Si]18−yO68[O,OH,F]10, x> y
  • Refined Formula: Al10.24B2.38Ca19Fe2.70O78.68Si18Ti0.37
  • Wyckoff Sequence: 126,k17h2fe5dca
  • Z Formula Units: 2
  • Density: ρ = 3.40 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1818569

  • 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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