Materials Data on Y4Co16B3C by Materials Project

Abstract

Y4Co16B3C crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Co atoms. All Y–Co bond lengths are 2.90 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co, three equivalent B, and three equivalent C atoms. All Y–Co bond lengths are 2.86 Å. All Y–B bond lengths are 2.90 Å. All Y–C bond lengths are 2.90 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co and six B atoms. All Y–Co bond lengths are 2.89 Å. All Y–B bond lengths are 2.90 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two Co, one B, and one C atom. There are one shorter (2.46 Å) and one longer (2.47 Å) Co–Co bond lengths. The Co–B bond length is 2.00 Å. The Co–C bond length is 1.98 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two Co, and two B atoms. There are one shorter (2.43 Å) and one longer (2.46 Å) Co–Co bond lengths. There are one shorter (2.03 Å) and one longer (2.04 Å) Co–B bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. C is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms.