Inorganic Solid Phases

Mg4.64Fe0.28Mn0.014Ti0.023(Si1.01O4)2F1.02OH0.97 (Mg4.64Ti0.02Mn0.01Fe0.28[SiO4]2[OH]0.97F1.02, T = 100 K) Crystal Structure

General Information

  • Phase Label(s): Mg4.64Ti0.02Mn0.01Fe0.28[SiO4]2[OH]0.97F1.02
  • 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 (determination of cell parameters), automatic diffractometer; U.S.A. Tennessee, Oak Ridge National Laboratory ORNL, HFIR (determination of structural parameters), neutrons; λ = 0.10037 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, fluoride
  • Interpretation Detail(s): positions of non-H and part of H atoms determined; temperature dependence studied, not specified; 91 variables; 1222 reflections; F > 3σ(F), R = 0.0342; wR = 0.044
  • Sample Detail(s): chondrodite sample from U.S.A. New York, Brewster, Tilley Foster mine, electron microprobe analysis; 53.5 wt.% MgO, 34.7 wt.% SiO2, 5.7 wt.% FeO, 5.5 wt.% F, 2.5 wt.% H2O, 0.5 wt.% TiO2, 0.28 wt.% MnO, 0.02 wt.% NiO, 0.01 wt.% Cr2O3, 0.009 wt.% Al2O3, single crystal (determination of cell parameters), single crystal, 1.50×2.35×3.60 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Mg4.64Ti0.02Mn0.01Fe0.28[SiO4]2[OH]0.97F1.02
  • Alphabetic Formula: F1.02Fe0.28Mg4.64Mn0.01[OH]0.97[SiO4]2Ti0.02
  • Published Formula: Mg4.64Fe0.28Mn0.014Ti0.023(Si1.01O4)2F1.02OH0.97
  • Refined Formula: F1.14Fe0.11H0.86Mg4.89O8.86Si2
  • Wyckoff Sequence: 14,e8a
  • Z Formula Units: 2
  • Density: ρ = 3.22 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_1811760

  • 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

    Citation copied