Inorganic Solid Phases

Mg0.78Fe0.22(OH)2(CO3)0.11·0.7H2O (Mg0.75Fe0.25[CO3]0.125[OH]2[H2O]0.5 3R) Crystal Structure

General Information

  • Phase Label(s): Mg0.75Fe0.25[CO3]0.125[OH]2[H2O]0.5 3R
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): pyroaurite 3R
  • Pearson Symbol: hR33
  • Space Group: 166
  • Phase Prototype: (Mg0.67Al0.33)[CO3]0.17[OH]2[H2O]0.5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS D8 ADVANCE (determination of structural parameters), X-rays, Cu Kα; λ = 0.15418 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, hydrate
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, RP = 0.1319; wRP = 0.1751; RB = 0.1166
  • Sample Detail(s): sample prepared from Mg[NO3]2[H2O]6, Fe[NO3]3[H2O]9, Na2CO3, [NH4]2CO3, NaOH, NH3, chemical analysis, thermogravimetry, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Mg0.78Fe0.22[CO3]0.11[OH]2[H2O]0.7
  • Alphabetic Formula: [CO3]0.11Fe0.22[H2O]0.7Mg0.78[OH]2
  • Published Formula: Mg0.78Fe0.22(OH)2(CO3)0.11·0.7H2O
  • Refined Formula: C0.10Fe0.20H3Mg0.80O3
  • Wyckoff Sequence: 166,hc2a
  • Z Formula Units: 3
  • Density: ρ = 2.18 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1633694

  • 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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