Inorganic Solid Phases

Mg1.71Fe0.18Al0.01H0.33Si0.96O4 (H0.33Mg1.71Fe0.18Al0.01Si0.96O4) Crystal Structure

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General Information

  • Phase Label(s): H0.33Mg1.71Fe0.18Al0.01Si0.96O4
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): wadsleyite O
  • Pearson Symbol: oI140
  • Space Group: 74
  • Phase Prototype: Ni1.5AlSi0.5O4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens-Bruker (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): silicate
  • Interpretation Detail(s): positions of non-H atoms determined; pressure dependence studied, least-squares refinement on F2; 843 reflections; I > 3σ(I), R = 0.047
  • Sample Detail(s): sample prepared from Mg-free KBL-1, Mg[OH]2, FeO, single crystal (determination of cell parameters), single crystal, 0.080×0.080×0.160 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H0.33Mg1.71Fe0.18Al0.01Si0.96O4
  • Alphabetic Formula: Al0.01Fe0.18H0.33Mg1.71O4Si0.96
  • Published Formula: Mg1.71Fe0.18Al0.01H0.33Si0.96O4
  • Refined Formula: Mg2O4Si0.97
  • Wyckoff Sequence: 74,j2ih9g2eca
  • Z Formula Units: 20
  • Density: ρ = 3.51 Mg·m−3
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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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1201221

  • 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)

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