Materials Data on Ce3Co11B4 by Materials Project

Abstract

Ce3Co11B4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to twelve Co and six equivalent B atoms. There are six shorter (2.84 Å) and six longer (2.97 Å) Ce–Co bond lengths. All Ce–B bond lengths are 2.90 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ce–Co bond lengths are 2.90 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. All Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six Co atoms.