Materials Data on V3F10 by Materials Project

Abstract

V3F10 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four VF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 26°. There is four shorter (1.97 Å) and two longer (1.99 Å) V–F bond length. In the second V+3.33+ site, V+3.33+ is bonded to seven F1- atoms to form VF7 pentagonal bipyramids that share corners with two equivalent VF6 octahedra, corners with three VF7 pentagonal bipyramids, and an edgeedge with one VF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–F bond distances ranging from 1.99–2.07 Å. In the third V+3.33+ site, V+3.33+ is bonded to seven F1- atoms to form VF7 pentagonal bipyramids that share corners with two equivalent VF6 octahedra, corners with three VF7 pentagonal bipyramids, and an edgeedge with one VF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of V–F bond distances ranging from 1.90–2.02 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to seven F1- atoms to form VF7 pentagonal bipyramids that share corners with two equivalent VF6 octahedra, corners with three VF7 pentagonal bipyramids, and an edgeedge with one VF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–F bond distances ranging from 1.91–2.00 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to seven F1- atoms to form VF7 pentagonal bipyramids that share corners with two equivalent VF6 octahedra, corners with three VF7 pentagonal bipyramids, and an edgeedge with one VF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of V–F bond distances ranging from 2.00–2.09 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four VF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 26°. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.33+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two V+3.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.33+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.33+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two V+3.33+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two V+3.33+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.33+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.33+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.33+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two V+3.33+ atoms.