Inorganic Solid Phases

(Fe2+2.32Fe3+0.68)(Si1.20Fe3+0.66Al0.02)O5(OH)4 (Fe3.78Al0.02Si1.2O5[OH]4) Crystal Structure

General Information

  • Phase Label(s): Fe3.78Al0.02Si1.2O5[OH]4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): cronstedtite 1T
  • Pearson Symbol: hP14
  • Space Group: 157
  • Phase Prototype: Fe3(Fe0.5Si0.5)2O5[OH]4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Hilger-Watts (determination of structural parameters), X-rays, Mo Kα (determination of cell parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 32 variables; I > 3σ(I), R = 0.0224; wR = 0.0237
  • Sample Detail(s): cronstedtite sample from United Kingdom, England, Cornwall, Lostwithiel, electron microprobe analysis; 51.32 wt.% Fe, 36.17 wt.% O, 9.34 wt.% Si, 1.02 wt.% H, 0.13 wt.% Al, single crystal (determination of cell parameters), single crystal, 0.17×0.17×0.185 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Fe3.66Al0.02Si1.32O5[OH]4
  • Alphabetic Formula: Al0.02Fe3.66O5[OH]4Si1.32
  • Published Formula: (Fe2+2.32Fe3+0.68)(Si1.20Fe3+0.66Al0.02)O5(OH)4
  • Refined Formula: Fe3.60H4O9Si1.40
  • Wyckoff Sequence: 157,c3b2a
  • Z Formula Units: 1
  • Density: ρ = 3.48 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]
2U12 [nm2]
2U13 [nm2]
2U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1814630

  • 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