DOE OSTI2020
VOF2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There is one shorter (1.66 Å) and one longer (2.19 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.94–1.98 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There is one shorter (1.66 Å) and one longer (2.22 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.93–1.97 Å. In the third V4+ site, V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. Both V–O bond lengths are 1.86 Å. There is two shorter (1.96 Å) and two longer (1.97 Å) V–F bond length. In the fourth V4+ site, V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. Both V–O bond lengths are 1.85 Å. There is two shorter (1.95 Å) and two longer (1.99 Å) V–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two V4+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.