Materials Data on NdY3(Co4B)4 by Materials Project

Abstract

NdY3(Co4B)4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Nd–Co bond lengths are 2.91 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Y–Co bond lengths are 2.91 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Co and six equivalent B atoms. All Y–Co bond lengths are 2.91 Å. All Y–B bond lengths are 2.91 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 equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.46 Å. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.45 Å. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Y and six Co atoms.