Materials Data on Nb3Co5B2 by Materials Project

Abstract

Nb3Co5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 1-coordinate geometry to ten Co and three equivalent B atoms. There are a spread of Nb–Co bond distances ranging from 2.65–2.77 Å. There are one shorter (2.47 Å) and two longer (2.52 Å) Nb–B bond lengths. In the second Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Nb–Co bond lengths are 2.54 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four equivalent Nb, four equivalent Co, and four equivalent B atoms. All Co–Co bond lengths are 2.43 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 Nb, four Co, and two equivalent B atoms. There are one shorter (2.50 Å) and two longer (2.77 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.16 Å. B is bonded in a 9-coordinate geometry to three equivalent Nb and six Co atoms.