Basic information

Pretty formulaLi2ZrF6
Full formulaLi2Zr1F6
TagsDilithium hexafluorozirconate;
Lithium hexafluorozirconate
Constituent elementsF; Li; Zr;
Number of elements3
Number of sites9
Volume105.16786 Å3
Density3.45940 g/cm3
Source Materials Project

Space group

Spacegroup Number162
Hermann MauguinP-31m
Hall-P 3 2
Crystal SystemHexagonal

Lattice Parameters

a5.070 Å b5.070 Å c4.725 Å
α90.000° β90.000° γ120.000°

Note: if the model can't be displayed, try Firefox or Chrome.


Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-54.18974 eV -6.02108 eV -3.69998 eV 6.47740 eV 0.00000 eV 0.00000 eV