Nb2MoB2 crystallizes in the tetragonal P4/mbm space group. Nb(1) is bonded in a 10-coordinate geometry to four equivalent Mo(1) and six equivalent B(1) atoms. Mo(1) is bonded to eight equivalent Nb(1) and four equivalent B(1) atoms to form a mixture of corner and face-sharing MoNb8B4 cuboctahedra. B(1) is bonded in a 9-coordinate geometry to six equivalent Nb(1), two equivalent Mo(1), and one B(1) atom.
Nb2MoB2 crystallizes in the tetragonal P4/mbm space group. Nb(1) is bonded in a 10-coordinate geometry to four equivalent Mo(1) and six equivalent B(1) atoms. All Nb(1)-Mo(1) bond lengths are 2.79 Å. There are four shorter (2.45 Å) and two longer (2.47 Å) Nb(1)-B(1) bond lengths. Mo(1) is bonded to eight equivalent Nb(1) and four equivalent B(1) atoms to form a mixture of corner and face-sharing MoNb8B4 cuboctahedra. All Mo(1)-B(1) bond lengths are 2.49 Å. B(1) is bonded in a 9-coordinate geometry to six equivalent Nb(1), two equivalent Mo(1), and one B(1) atom. The B(1)-B(1) bond length is 1.88 Å.