Materials Data on NdYCo14B by Materials Project

Abstract

NdYCo14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. 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 2.97–3.31 Å. The Nd–B bond length is 2.85 Å. Y is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Y–Co bond distances ranging from 2.92–3.22 Å. Both Y–B bond lengths are 3.11 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nd, one Y, and nine Co atoms to form a mixture of distorted edge, face, and corner-sharing CoNd2YCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.33–2.71 Å. In the second Co site, Co is bonded in a distorted single-bond geometry to one Nd, one Y, 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 2.04 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, four Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.69 Å. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Nd, one Y, and twelve Co atoms. There are two shorter (2.57 Å) and two longer (2.59 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to two equivalent Nd, two equivalent Y, and eight Co atoms to form a mixture of face and corner-sharing CoNd2Y2Co8 cuboctahedra. All Co–Co bond lengths are 2.43 Å. In the sixth Co site, Co is bonded to one Nd, one Y, and ten Co atoms to form a mixture of distorted edge, face, and corner-sharing CoNdYCo10 cuboctahedra. There are two shorter (2.45 Å) and one longer (2.50 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to one Nd, two equivalent Y, and six Co atoms.