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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V3F10 by Materials Project

V3F10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to seven F1- atoms to form VF7 pentagonal bipyramids that share corners with three VF7 pentagonal bipyramids, an edgeedge with one VF6 octahedra, and an edgeedge with one VF7 pentagonal bipyramid. There are a spread of V–F bond distances ranging from 1.96–2.08 Å. In the second V+3.33+ site, V+3.33+ is bonded to six F1- atoms to form distorted VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with two equivalent VF7 pentagonal bipyramids, and an edgeedge with one VF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of V–F bond distances ranging from 1.96–2.06 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 octahedra tilt angles range from 4–48°. There are a spread of V–F bond distances ranging from 1.92–2.05 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear 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 distorted bent 120 degrees geometry to two V+3.33+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two V+3.33+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two V+3.33+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent V+3.33+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent V+3.33+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent V+3.33+ atoms. In the ninth F1- site, F1- is bonded in a water-like geometry to two V+3.33+ atoms. In the tenth F1- site, F1- is bonded in a water-like geometry to two V+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3F10 by Materials Project

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.

36 MATERIALS SCIENCE↗