Materials Data on Nb2AlB6 by Materials Project

Abstract

Nb2AlB6 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nb+4.50+ is bonded to twelve B2- atoms to form NbB12 cuboctahedra that share edges with six equivalent NbB12 cuboctahedra, edges with six equivalent AlB12 cuboctahedra, a faceface with one AlB12 cuboctahedra, and faces with seven equivalent NbB12 cuboctahedra. There are six shorter (2.44 Å) and six longer (2.53 Å) Nb–B bond lengths. Al3+ is bonded to twelve equivalent B2- atoms to form AlB12 cuboctahedra that share edges with twelve equivalent NbB12 cuboctahedra, faces with two equivalent NbB12 cuboctahedra, and faces with six equivalent AlB12 cuboctahedra. All Al–B bond lengths are 2.41 Å. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to three equivalent Nb+4.50+, three equivalent Al3+, and three equivalent B2- atoms. All B–B bond lengths are 1.76 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to six equivalent Nb+4.50+ and three equivalent B2- atoms. All B–B bond lengths are 1.76 Å.