Materials Data on Ce2Co5B2 by Materials Project
Ce2Co5B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to two Ce, twelve Co, and six B atoms. There are one shorter (3.03 Å) and one longer (3.10 Å) Ce–Ce bond lengths. There are six shorter (2.87 Å) and six longer (2.98 Å) Ce–Co bond lengths. All Ce–B bond lengths are 2.94 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four Ce and twelve Co atoms. All Ce–Ce bond lengths are 3.04 Å. There are a spread of Ce–Co bond distances ranging from 2.90–3.07 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to five Ce, one Co, and two B atoms. The Co–Co bond length is 2.54 Å. There are one shorter (2.02 Å) and one longer (2.04 Å) Co–B bond lengths. In the second Co site, Co is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce and four B atoms. There are two shorter (2.07 Å) and two longer (2.09 Å) Co–B bond lengths. In the third Co site, Co is bonded to six equivalent Ce and six equivalent Co atoms to form edge-sharing CoCe6Co6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Co atoms.