Materials Data on Nd2Co7B3 by Materials Project

Abstract

Nd2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to two Nd, twelve Co, and six equivalent B atoms. There are one shorter (3.05 Å) and one longer (3.31 Å) Nd–Nd bond lengths. There are six shorter (2.88 Å) and six longer (3.01 Å) Nd–Co bond lengths. All Nd–B bond lengths are 2.96 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Nd, twelve equivalent Co, and six equivalent B atoms. All Nd–Co bond lengths are 2.95 Å. All Nd–B bond lengths are 2.96 Å. In the third Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Nd and six equivalent Co atoms. All Nd–Co bond lengths are 2.96 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.48 Å. Both Co–B bond lengths are 2.06 Å. In the second Co site, Co is bonded in a distorted rectangular see-saw-like geometry to four Nd and four B atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Co–B bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms.