Materials Data on Co4B by Materials Project

Abstract

Co4B crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to one B atom. The Co–B bond length is 2.04 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one B atom. The Co–B bond length is 2.04 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.03 Å) and one longer (2.28 Å) Co–B bond lengths. In the fourth Co site, Co is bonded in a distorted L-shaped geometry to two B atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Co–B bond lengths. In the fifth Co site, Co is bonded in a distorted single-bond geometry to one B atom. The Co–B bond length is 2.05 Å. In the sixth Co site, Co is bonded in a distorted single-bond geometry to one B atom. The Co–B bond length is 2.05 Å. In the seventh Co site, Co is bonded in a distorted bent 150 degrees geometry to two B atoms. There are one shorter (1.99 Å) and one longer (2.01 Å) Co–B bond lengths. In the eighth Co site, Co is bonded in a distorted bent 150 degrees geometry to two B atoms. Both Co–B bond lengths are 2.00 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to eight Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Co atoms. In the third B site, B is bonded in a 6-coordinate geometry to six Co atoms.