Inorganic Solid Phases

(Zr,Ti,Fe3+,Al)2(☐,Na)2K1[Li3Si12O30]; (Zr1.18Fe3+0.55Ti0.24Al0.03)(γ1.64,Na0.36)K0.85[Li3Si12O30] (KNa0.48Li3Zr1.18Ti0.24Fe0.55Al0.03Si12O30, T = 573 K) Crystal Structure

General Information

  • Phase Label(s): KNa0.48Li3Zr1.18Ti0.24Fe0.55Al0.03Si12O30
  • Structure Class(es):
  • Classification by Properties: superionic conductor
  • Mineral Name(s): sogdianite
  • Pearson Symbol: hP104
  • Space Group: 192
  • Phase Prototype: KCa2(Be0.77Al0.23)3Si12O29.7[OH]0.3[H2O]0.70
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Germany, Garching, Forschungs-Neutronenquelle Heinz Maier-Leibnitz, FRM II reactor, SPODI (determination of structural parameters), neutrons; λ = 0.1549 nm (determination of cell and structural parameters), T = 573 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, Rietveld refinement, RP = 0.0337; wRP = 0.0422
  • Sample Detail(s): sogdianite sample from Tajikistan, Tien-Shan Mountains, Dara-i-Pioz, electron microprobe analysis; Zr1.18Fe3+0.55Ti0.24Al0.03Na0.36K0.85[Li3Si12O30], powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: KNa0.48Li3Zr1.18Ti0.24Fe0.55Al0.03Si12O30
  • Alphabetic Formula: Al0.03Fe0.55KLi3Na0.48O30Si12Ti0.24Zr1.18
  • Published Formula: (Zr,Ti,Fe3+,Al)2(☐,Na)2K1[Li3Si12O30]; (Zr1.18Fe3+0.55Ti0.24Al0.03)(γ1.64,Na0.36)K0.85[Li3Si12O30]
  • Refined Formula: Al0.03Fe0.55K0.85Li3Na0.36O30Si12Ti0.24Zr1.18
  • Wyckoff Sequence: 192,m3lhfca
  • Z Formula Units: 2
  • Density: ρ = 2.76 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1323129

  • 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