Materials Data on Co4OF11 by Materials Project

Abstract

Co4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. The Co–O bond length is 1.76 Å. There are a spread of Co–F bond distances ranging from 1.87–2.01 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Co–F bond distances ranging from 1.86–1.97 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. The Co–O bond length is 1.84 Å. There are a spread of Co–F bond distances ranging from 1.89–2.07 Å. In the fourth Co+3.25+ site, Co+3.25+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Co–F bond distances ranging from 1.87–1.98 Å. O2- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms.