Materials Data on Y2Co14B by Materials Project

Abstract

Y2Co14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, 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 2.92–3.19 Å. Both Y–B bond lengths are 3.11 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Y–Co bond distances ranging from 2.94–3.29 Å. The Y–B bond length is 2.82 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two Y and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoY2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.58 Å. In the second Co site, Co is bonded to four Y and eight Co atoms to form a mixture of corner and face-sharing CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.49 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. There are two shorter (2.43 Å) and two longer (2.68 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Y and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.58–2.71 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Y, seven Co, and one B atom. The Co–Co bond length is 2.53 Å. The Co–B bond length is 2.02 Å. In the sixth Co site, Co is bonded to three Y and nine Co atoms to form distorted CoY3Co9 cuboctahedra that share corners with fourteen CoY2Co10 cuboctahedra, edges with three CoY3Co9 cuboctahedra, and faces with twelve CoY2Co10 cuboctahedra. The Co–Co bond length is 2.39 Å. B is bonded in a 6-coordinate geometry to three Y and six Co atoms.