Materials Data on YCo3F15 by Materials Project

Abstract

YCo3F15 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 1.98–2.77 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Co–F bond distances ranging from 1.71–2.09 Å. In the second Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Co–F bond distances ranging from 1.74–2.42 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Y3+ and one F1- atom. The F–F bond length is 1.43 Å. In the second F1- site, F1- is bonded in a single-bond geometry to one F1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Y3+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Y3+ and two Co4+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Co4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Co4+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to one Y3+ and one Co4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Co4+ atom.