Inorganic Solid Phases

Mg4.76Fe0.22Ti0.02Si1.99O8(OH1.26F0.74) (Mg4.74Ti0.02Fe0.22[SiO4]2[OH]1.26F0.74, p = 5.5 GPa) Crystal Structure

General Information

  • Phase Label(s): Mg4.74Ti0.02Fe0.22[SiO4]2[OH]1.26F0.74
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): chondrodite
  • Pearson Symbol: mP34
  • Space Group: 14
  • Phase Prototype: Ca5[SiO4]2[OH]2
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Rigaku AFC7S (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), p = 5.5 GPa (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined; pressure dependence studied, full-matrix least-squares refinement; 35 variables; 305 reflections; I > 2σ(I), R = 0.076; wR = 0.055
  • Sample Detail(s): chondrodite sample from U.S.A. New York, Brewster, Tilley Foster mine, electron microprobe analysis; Mg4.76Fe0.22Ti0.02Si1.99O8(OH1.26F0.74), single crystal (determination of cell parameters), single crystal, 0.04×0.06×0.06 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Mg4.74Ti0.02Fe0.22[SiO4]2[OH]1.26F0.74
  • Alphabetic Formula: F0.74Fe0.22Mg4.74[OH]1.26[SiO4]2Ti0.02
  • Published Formula: Mg4.76Fe0.22Ti0.02Si1.99O8(OH1.26F0.74)
  • Refined Formula: F0.74Fe0.20H1.26Mg4.73O9.26Si2Ti0.07
  • Wyckoff Sequence: 14,e8a
  • Z Formula Units: 2
  • Density: ρ = 3.34 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1030568

  • 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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