Inorganic Solid Phases

K0.82(Cr2.84Fe0.84Ti2.11Zr0.08)Mg1.68O12 (K0.41Mg0.84Zr0.04Ti1.055Cr1.42Fe0.42O6) Crystal Structure

General Information

  • Phase Label(s): K0.41Mg0.84Zr0.04Ti1.055Cr1.42Fe0.42O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP22
  • Space Group: 176
  • Phase Prototype: Ca0.5MgAl3O6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 27 variables; 217 reflections; I > 2σ(I), R = 0.028; wR = 0.050
  • Sample Detail(s): sample prepared from TiO2 rutile, ZrO2, Cr2O3, Fe2O3 (hematite), K2Ti2O5, electron microprobe analysis, single crystal (determination of cell parameters), single crystal, 0.05×0.05×0.06 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.41Mg0.84Zr0.04Ti1.055Cr1.42Fe0.42O6
  • Alphabetic Formula: Cr1.42Fe0.42K0.41Mg0.84O6Ti1.055Zr0.04
  • Published Formula: K0.82(Cr2.84Fe0.84Ti2.11Zr0.08)Mg1.68O12
  • Refined Formula: Cr1.41Fe0.41K0.43Mg0.85O6Ti1.06Zr0.06
  • Wyckoff Sequence: 176,h3ca
  • Z Formula Units: 2
  • Density: ρ = 4.49 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_1200541

  • 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