Mo3MnB4 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one B(3), two equivalent B(1), two equivalent B(2), and two equivalent B(4) atoms. In the third Mo site, Mo(3) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one B(4), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. Mn(1) is bonded in a 11-coordinate geometry to two equivalent Mo(2), two equivalent Mo(3), one B(1), two equivalent B(2), two equivalent B(3), and two equivalent B(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(3), one Mn(1), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Mo(1), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mn(1), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mn(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Mo(3), two equivalent Mo(1), two equivalent Mo(2), two equivalent Mn(1), and two equivalent B(1) atoms.
Mo3MnB4 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), two equivalent B(3), and two equivalent B(4) atoms. The Mo(1)-B(2) bond length is 2.32 Å. There is one shorter (2.33 Å) and one longer (2.50 Å) Mo(1)-B(1) bond length. Both Mo(1)-B(3) bond lengths are 2.33 Å. Both Mo(1)-B(4) bond lengths are 2.34 Å. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one B(3), two equivalent B(1), two equivalent B(2), and two equivalent B(4) atoms. Both Mo(2)-Mn(1) bond lengths are 2.83 Å. The Mo(2)-B(3) bond length is 2.31 Å. Both Mo(2)-B(1) bond lengths are 2.31 Å. Both Mo(2)-B(2) bond lengths are 2.28 Å. There is one shorter (2.33 Å) and one longer (2.44 Å) Mo(2)-B(4) bond length. In the third Mo site, Mo(3) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one B(4), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. Both Mo(3)-Mn(1) bond lengths are 2.84 Å. The Mo(3)-B(4) bond length is 2.42 Å. Both Mo(3)-B(1) bond lengths are 2.35 Å. Both Mo(3)-B(2) bond lengths are 2.31 Å. There is one shorter (2.38 Å) and one longer (2.43 Å) Mo(3)-B(3) bond length. Mn(1) is bonded in a 11-coordinate geometry to two equivalent Mo(2), two equivalent Mo(3), one B(1), two equivalent B(2), two equivalent B(3), and two equivalent B(4) atoms. The Mn(1)-B(1) bond length is 2.24 Å. There is one shorter (2.22 Å) and one longer (2.59 Å) Mn(1)-B(2) bond length. Both Mn(1)-B(3) bond lengths are 2.22 Å. Both Mn(1)-B(4) bond lengths are 2.22 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(3), one Mn(1), and two equivalent B(4) atoms. Both B(1)-B(4) bond lengths are 1.83 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Mo(1), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mn(1), 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 one Mo(2), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mn(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Mo(3), two equivalent Mo(1), two equivalent Mo(2), two equivalent Mn(1), and two equivalent B(1) atoms.