Inorganic Solid Phases

Ca19(Al6.20Fe3+1.46Mg3.65Fe2+1.59Ti0.16Mn0.07)(Si17.57Al0.43)B2.73O68({OH}2.94F0.65O6.41) (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; 25 (determination of cell parameters), automatic diffractometer; Nicolet R3m (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 298 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; 1709 reflections; I > 4σ(I), R = 0.038; wR = 0.039
  • Sample Detail(s): vesuvianite sample from U.S.A. California, Tulare County, Bill Waley mine, electron microprobe analysis; Ca19Mg3.65Ti4+0.16Mn0.07Fe2+1.59Fe3+1.46Al7.23Si17.57B2.73O74.41[OH]2.94F0.65, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca19Mg3.6Ti0.15Fe3.2Al6.6Si17.6B2.7O74[OH]3.4F0.6
  • Alphabetic Formula: Al6.6B2.7Ca19F0.6Fe3.2Mg3.6O74[OH]3.4Si17.6Ti0.15
  • Published Formula: Ca19(Al6.20Fe3+1.46Mg3.65Fe2+1.59Ti0.16Mn0.07)(Si17.57Al0.43)B2.73O68({OH}2.94F0.65O6.41)
  • Refined Formula: Al11.47B2.73Ca19F0.65Fe2.69H2.94O78.15Si17.57
  • Wyckoff Sequence: 126,k16h2fe3dca
  • Z Formula Units: 2
  • Density: ρ = 3.42 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_1818560

  • 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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