Materials Data on TaCoB by Materials Project

Abstract

TaCoB crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five Co and five B atoms. There are a spread of Ta–Co bond distances ranging from 2.65–2.77 Å. There are a spread of Ta–B bond distances ranging from 2.42–2.47 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to seven Co and five B atoms. There are a spread of Ta–Co bond distances ranging from 2.57–2.69 Å. There are a spread of Ta–B bond distances ranging from 2.42–2.45 Å. In the third Ta site, Ta is bonded in a 11-coordinate geometry to six Co and five B atoms. There are two shorter (2.64 Å) and four longer (2.67 Å) Ta–Co bond lengths. There are four shorter (2.42 Å) and one longer (2.43 Å) Ta–B bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ta, two equivalent Co, and four B atoms. Both Co–Co bond lengths are 2.50 Å. There are two shorter (2.11 Å) and two longer (2.26 Å) Co–B bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ta, two Co, and four B atoms. Both Co–Co bond lengths are 2.42 Å. There are a spread of Co–B bond distances ranging from 2.15–2.32 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ta, two equivalent Co, and four B atoms. There are two shorter (2.16 Å) and two longer (2.31 Å) Co–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to five Ta and four Co atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Ta and three Co atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Ta and six Co atoms.