Materials Data on Nd4Fe4Co12B3C by Materials Project

Abstract

Nd4Fe4Co12B3C crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Fe atoms. All Nd–Fe bond lengths are 2.95 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twelve equivalent Co, three equivalent B, and three equivalent C atoms. All Nd–Co bond lengths are 2.90 Å. All Nd–B bond lengths are 2.95 Å. All Nd–C bond lengths are 2.95 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve equivalent Co and six B atoms. All Nd–Co bond lengths are 2.93 Å. All Nd–B bond lengths are 2.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Nd and six Co atoms. There are three shorter (2.44 Å) and three longer (2.48 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Nd and six Co atoms. There are three shorter (2.46 Å) and three longer (2.48 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent Nd, two Fe, one B, and one C atom. The Co–B bond length is 2.03 Å. The Co–C bond length is 1.99 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to two equivalent Nd, two Fe, and two B atoms. Both Co–B bond lengths are 2.05 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms. C is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms.