Materials Data on RuOF4 by Materials Project

Abstract

RuOF4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two RuOF4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to one O2- and five F1- atoms to form corner-sharing RuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. The Ru–O bond length is 1.66 Å. There are a spread of Ru–F bond distances ranging from 1.87–2.10 Å. In the second Ru6+ site, Ru6+ is bonded to one O2- and five F1- atoms to form corner-sharing RuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. The Ru–O bond length is 1.66 Å. There are a spread of Ru–F bond distances ranging from 1.87–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ru6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ru6+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ru6+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ru6+ atoms.