Inorganic Solid Phases

Na2LiAlF6 Crystal Structure

General Information

  • Phase Label(s): Na2LiAlF6 rt
  • Structure Class(es): perovskite
  • Classification by Properties:
  • Mineral Name(s): simmonsite
  • Pearson Symbol: mP20
  • Space Group: 14
  • Phase Prototype: Ca(Ca0.5Nd0.5)2NbO6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW3710 (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fluoride
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, RP = 0.0919; wRP = 0.115; RB = 0.0315
  • Sample Detail(s): simmonsite sample from synthetic, sample prepared from NaF, LiF, AlF3, other phases: cryolite, griceite and Li3AlF6, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na2LiAlF6
  • Alphabetic Formula: AlF6LiNa2
  • Published Formula: Na2LiAlF6
  • Refined Formula: AlF6LiNa2
  • Wyckoff Sequence: 14,e4da
  • Z Formula Units: 2
  • Density: ρ = 3.02 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]

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_1412754

  • 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