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, T = 15 K) 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; U.S.A. Illinois, Argonne National Laboratory, Intense Pulsed Neutron Source (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 15 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): borate, silicate, fluoride
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 7482 reflections; F2 > 3σ(F2), R = 0.094; wR = 0.112
  • 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 parameters), single crystal, 3.2 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca19Mg3.65Ti0.16Fe3.12Al6.63Si17.57B2.73O74.41[OH]2.94F0.65
  • Alphabetic Formula: Al6.63B2.73Ca19F0.65Fe3.12Mg3.65O74.41[OH]2.94Si17.57Ti0.16
  • Published Formula: Ca19(Al6.20Fe3+1.46Mg3.65Fe2+1.59Ti0.16Mn0.07)(Si17.57Al0.43)B2.73O68({OH}2.94F0.65O6.41)
  • Refined Formula: Al11.47B2.73Ca19Fe2.69H2.94O78.90Si17.57
  • 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_1818561

  • 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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