Inorganic Solid Phases

wiluite (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; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): borate, silicate, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 193 variables; I > 2σ(I), R = 0.0241; wR = 0.0534
  • Sample Detail(s): wiluite sample from Italy, Latium, Alban Hills, Ariccia, EPMA analysis, secondary ion mass spectrometry; (Ca18.72Mg0.15Sr0.02La0.05Ce0.04Nd0.01)(Fe3+0.36Mg0.26Ti0.27Mn0.11)(Al3.67Fe3+0.19Mg0.14)(Al3.29Fe3+1.36Mg3.35)(B2.18Al0.02Be0.02H0.471.31)(B0.68H0.32)Si18O68(F1.21O6.79)O2.68, single crystal (determination of cell parameters), single crystal, 0.20×0.22×0.23 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca18.8Mg3.9Ti0.3Fe2.0Al7.0[SiO4]10[Si2O7]4B2.9O7.6[OH]1.9F1.2
  • Alphabetic Formula: Al7.0B2.9Ca18.8F1.2Fe2.0Mg3.9O7.6[OH]1.9[SiO4]10[Si2O7]4Ti0.3
  • Published Formula: wiluite
  • Refined Formula: Al6.98B2.86Be0.02Ca18.92F1.21Fe1.91H1.69La0.08Mg3.75Mn0.11O77.51Si18Ti0.27
  • Wyckoff Sequence: 126,k17h2fe3dca
  • Z Formula Units: 2
  • Density: ρ = 3.41 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_1322177

  • 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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