NbMo3B4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. Nb(1) is bonded in a 11-coordinate geometry to four equivalent Mo(2), three equivalent B(1), and four equivalent B(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to three equivalent B(2) and four equivalent B(3) atoms. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent B(1), two equivalent B(2), and three equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Nb(1), four equivalent Mo(2), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Mo(1), four equivalent Mo(2), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Mo(1), three equivalent Mo(2), one B(1), and one B(2) atom.
NbMo3B4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. Nb(1) is bonded in a 11-coordinate geometry to four equivalent Mo(2), three equivalent B(1), and four equivalent B(3) atoms. All Nb(1)-Mo(2) bond lengths are 2.87 Å. There are two shorter (2.38 Å) and one longer (2.51 Å) Nb(1)-B(1) bond length. All Nb(1)-B(3) bond lengths are 2.36 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to three equivalent B(2) and four equivalent B(3) atoms. There are two shorter (2.37 Å) and one longer (2.53 Å) Mo(1)-B(2) bond length. All Mo(1)-B(3) bond lengths are 2.33 Å. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent B(1), two equivalent B(2), and three equivalent B(3) atoms. Both Mo(2)-B(1) bond lengths are 2.36 Å. Both Mo(2)-B(2) bond lengths are 2.32 Å. There are two shorter (2.36 Å) and one longer (2.55 Å) Mo(2)-B(3) bond length. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Nb(1), four equivalent Mo(2), and two equivalent B(3) atoms. Both B(1)-B(3) bond lengths are 1.87 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Mo(1), four equivalent Mo(2), and two equivalent B(3) atoms. Both B(2)-B(3) bond lengths are 1.84 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Mo(1), three equivalent Mo(2), one B(1), and one B(2) atom.