MnB4 crystallizes in the monoclinic P2_1/c space group. Mn(1) is bonded in a 12-coordinate geometry to three equivalent B(1), three equivalent B(2), three equivalent B(3), and three equivalent B(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to three equivalent Mn(1), two equivalent B(3), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 7-coordinate geometry to three equivalent Mn(1), two equivalent B(3), and two equivalent B(4) atoms. In the third B site, B(3) is bonded in a 8-coordinate geometry to three equivalent Mn(1), one B(4), two equivalent B(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to three equivalent Mn(1), one B(3), two equivalent B(1), and two equivalent B(2) atoms.
MnB4 crystallizes in the monoclinic P2_1/c space group. Mn(1) is bonded in a 12-coordinate geometry to three equivalent B(1), three equivalent B(2), three equivalent B(3), and three equivalent B(4) atoms. There are a spread of Mn(1)-B(1) bond distances ranging from 2.02-2.22 Å. There are a spread of Mn(1)-B(2) bond distances ranging from 1.99-2.08 Å. There are a spread of Mn(1)-B(3) bond distances ranging from 2.10-2.18 Å. There are a spread of Mn(1)-B(4) bond distances ranging from 2.13-2.30 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to three equivalent Mn(1), two equivalent B(3), and two equivalent B(4) atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) B(1)-B(3) bond length. There is one shorter (1.68 Å) and one longer (1.83 Å) B(1)-B(4) bond length. In the second B site, B(2) is bonded in a 7-coordinate geometry to three equivalent Mn(1), two equivalent B(3), and two equivalent B(4) atoms. There is one shorter (1.72 Å) and one longer (1.82 Å) B(2)-B(3) bond length. There is one shorter (1.81 Å) and one longer (1.88 Å) B(2)-B(4) bond length. In the third B site, B(3) is bonded in a 8-coordinate geometry to three equivalent Mn(1), one B(4), two equivalent B(1), and two equivalent B(2) atoms. The B(3)-B(4) bond length is 2.05 Å. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to three equivalent Mn(1), one B(3), two equivalent B(1), and two equivalent B(2) atoms.