Materials Data on Nb5Ge3B by Materials Project
Nb5BGe3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Nb–Ge bond lengths are 2.73 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to two equivalent B and five equivalent Ge atoms. Both Nb–B bond lengths are 2.32 Å. There are a spread of Nb–Ge bond distances ranging from 2.72–2.95 Å. B is bonded to six equivalent Nb atoms to form face-sharing BNb6 octahedra. Ge is bonded in a 9-coordinate geometry to nine Nb atoms.
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