Materials Data on Nb6Co7 by Materials Project

Abstract

Co7Nb6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 10-coordinate geometry to seven Nb and three equivalent Co atoms. There are a spread of Nb–Nb bond distances ranging from 2.71–2.92 Å. All Nb–Co bond lengths are 2.74 Å. In the second Nb site, Nb is bonded in a 10-coordinate geometry to seven Nb and three equivalent Co atoms. All Nb–Nb bond lengths are 2.87 Å. All Nb–Co bond lengths are 2.46 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to seven Nb and six equivalent Co atoms. The Nb–Nb bond length is 3.36 Å. All Nb–Co bond lengths are 3.09 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to four Nb and five Co atoms. There are a spread of Co–Co bond distances ranging from 2.27–2.64 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to six equivalent Co atoms.