Materials Data on LaCo4B by Materials Project

Abstract

LaCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All La–Co bond lengths are 2.94 Å. All La–B bond lengths are 2.96 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.96 Å) and twelve longer (3.24 Å) La–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Co atoms. All Co–Co bond lengths are 2.47 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to four La, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Co atoms.