Mo2B5 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. Mo(1) is bonded in a 10-coordinate geometry to four equivalent B(2) and six equivalent B(1) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to six equivalent Mo(1) and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 10-coordinate geometry to four equivalent Mo(1), three equivalent B(2), and three equivalent B(3) atoms. In the third B site, B(3) is bonded in a distorted hexagonal planar geometry to six equivalent B(2) atoms.
Mo2B5 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. Mo(1) is bonded in a 10-coordinate geometry to four equivalent B(2) and six equivalent B(1) atoms. There is one shorter (2.34 Å) and three longer (2.38 Å) Mo(1)-B(2) bond lengths. There are three shorter (2.39 Å) and three longer (2.44 Å) Mo(1)-B(1) bond lengths. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to six equivalent Mo(1) and three equivalent B(1) atoms. All B(1)-B(1) bond lengths are 1.78 Å. In the second B site, B(2) is bonded in a 10-coordinate geometry to four equivalent Mo(1), three equivalent B(2), and three equivalent B(3) atoms. All B(2)-B(2) bond lengths are 1.94 Å. All B(2)-B(3) bond lengths are 1.82 Å. In the third B site, B(3) is bonded in a distorted hexagonal planar geometry to six equivalent B(2) atoms.