Materials Data on Nb5Ni(B2Ru5)2 by Materials Project
Nb5Ni(Ru5B2)2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to ten Ru and three equivalent B atoms. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.64–2.95 Å. In the second Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.64 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.58 Å. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.21 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. B is bonded in a 6-coordinate geometry to three equivalent Nb and six Ru atoms.