Materials Data on TbNdCo14B by Materials Project

Abstract

TbNdCo14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Tb–Co bond distances ranging from 2.92–3.22 Å. Both Tb–B bond lengths are 3.10 Å. Nd is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Nd–Co bond distances ranging from 2.97–3.30 Å. The Nd–B bond length is 2.84 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to one Tb, two equivalent Nd, and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoTbNd2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.70 Å. In the second Co site, Co is bonded in a distorted single-bond geometry to one Tb, one Nd, seven Co, and one B atom. There are a spread of Co–Co bond distances ranging from 2.41–2.69 Å. The Co–B bond length is 2.03 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Tb, four Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.69 Å. Both Co–B bond lengths are 2.01 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Tb, one Nd, and twelve Co atoms. There are two shorter (2.56 Å) and two longer (2.59 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to two equivalent Tb, two equivalent Nd, and eight Co atoms to form a mixture of corner and face-sharing CoTb2Nd2Co8 cuboctahedra. All Co–Co bond lengths are 2.43 Å. In the sixth Co site, Co is bonded in a distorted q6 geometry to one Tb, one Nd, and ten Co atoms. There are two shorter (2.44 Å) and one longer (2.50 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to two equivalent Tb, one Nd, and six Co atoms.