Materials Data on Ta3Co5B2 by Materials Project

Abstract

Ta3Co5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Ta–Co bond lengths are 2.53 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to ten Co and three equivalent B atoms. There are a spread of Ta–Co bond distances ranging from 2.64–2.76 Å. There are one shorter (2.46 Å) and two longer (2.51 Å) Ta–B bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ta, four equivalent Co, and four equivalent B atoms to form distorted face-sharing CoTa4Co4B4 cuboctahedra. All Co–Co bond lengths are 2.42 Å. All Co–B bond lengths are 2.15 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to six Ta, four Co, and two equivalent B atoms. There are one shorter (2.49 Å) and two longer (2.74 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.15 Å. B is bonded in a 9-coordinate geometry to three equivalent Ta and six Co atoms.