Mo3Cr3B4 is Tungsten boride-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to two equivalent Cr(1), four equivalent Cr(2), one B(1), one B(2), and two equivalent B(3) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent B(2) and four equivalent B(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 10-coordinate geometry to four equivalent Mo(1), two equivalent B(1), and four equivalent B(3) atoms. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to four equivalent Mo(1), two equivalent B(1), two equivalent B(2), and two 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 two equivalent Mo(1), two equivalent Cr(1), four equivalent Cr(2), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), four equivalent Cr(2), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Cr(1), two equivalent Cr(2), and one B(3) atom.
Mo3Cr3B4 is Tungsten boride-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to two equivalent Cr(1), four equivalent Cr(2), one B(1), one B(2), and two equivalent B(3) atoms. Both Mo(1)-Cr(1) bond lengths are 2.61 Å. There are two shorter (2.65 Å) and two longer (2.67 Å) Mo(1)-Cr(2) bond lengths. The Mo(1)-B(1) bond length is 2.35 Å. The Mo(1)-B(2) bond length is 2.44 Å. There is one shorter (2.31 Å) and one longer (2.43 Å) Mo(1)-B(3) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent B(2) and four equivalent B(3) atoms. Both Mo(2)-B(2) bond lengths are 2.37 Å. All Mo(2)-B(3) bond lengths are 2.32 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 10-coordinate geometry to four equivalent Mo(1), two equivalent B(1), and four equivalent B(3) atoms. Both Cr(1)-B(1) bond lengths are 2.33 Å. All Cr(1)-B(3) bond lengths are 2.27 Å. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to four equivalent Mo(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. Both Cr(2)-B(1) bond lengths are 2.25 Å. Both Cr(2)-B(2) bond lengths are 2.24 Å. Both Cr(2)-B(3) bond lengths are 2.35 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Cr(1), four equivalent Cr(2), and one B(2) atom. The B(1)-B(2) bond length is 1.82 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), four equivalent Cr(2), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Mo(1), two equivalent Mo(2), two equivalent Cr(1), two equivalent Cr(2), and one B(3) atom. The B(3)-B(3) bond length is 1.92 Å.