LiVF4 crystallizes in the tetragonal I4_1/a space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. In the second Li site, Li(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. In the third Li site, Li(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. In the fourth Li site, Li(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted body-centered cubic geometry to eight equivalent F(1) atoms. In the second V site, V(1) is bonded in a distorted body-centered cubic geometry to eight equivalent F(1) atoms. In the third V site, V(1) is bonded in a distorted body-centered cubic geometry to eight equivalent F(1) atoms. F(1) is bonded in a 3-coordinate geometry to one Li(1) and two V(1,1) atoms.
LiVF4 crystallizes in the tetragonal I4_1/a space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. All Li(1)-F(1) bond lengths are 1.96 Å. In the second Li site, Li(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. All Li(1)-F(1) bond lengths are 1.96 Å. In the third Li site, Li(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. All Li(1)-F(1) bond lengths are 1.96 Å. In the fourth Li site, Li(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. All Li(1)-F(1) bond lengths are 1.96 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded in a distorted body-centered cubic geometry to eight equivalent F(1) atoms. There are four shorter (2.07 Å) and four longer (2.17 Å) V(1)-F(1) bond lengths. In the second V site, V(1) is bonded in a distorted body-centered cubic geometry to eight equivalent F(1) atoms. There are four shorter (2.07 Å) and four longer (2.17 Å) V(1)-F(1) bond lengths. In the third V site, V(1) is bonded in a distorted body-centered cubic geometry to eight equivalent F(1) atoms. There are four shorter (2.07 Å) and four longer (2.17 Å) V(1)-F(1) bond lengths. F(1) is bonded in a 3-coordinate geometry to one Li(1) and two V(1,1) atoms.