YMo3B7 crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 12-coordinate geometry to one B(4), one B(7), two equivalent B(1), two equivalent B(2), two equivalent B(3), two equivalent B(6), and three equivalent B(5) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to one B(1), one B(2), one B(3), two equivalent B(4), two equivalent B(6), and two equivalent B(7) atoms. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to one B(2), one B(7), two equivalent B(3), two equivalent B(6), and three equivalent B(5) atoms. In the third Mo site, Mo(3) is bonded to one B(3), one B(6), two equivalent B(2), two equivalent B(7), three equivalent B(1), and three equivalent B(4) atoms to form face-sharing MoB12 cuboctahedra. There are seven inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(1), three equivalent Mo(3), one B(2), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(1), one Mo(2), two equivalent Mo(3), one B(1), and two equivalent B(6) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(1), one Mo(3), two equivalent Mo(2), one B(5), and two equivalent B(7) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Y(1), two equivalent Mo(1), three equivalent Mo(3), one B(7), and two equivalent B(1) atoms. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Mo(2), one B(3), and two equivalent B(5) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), and two equivalent B(2) atoms. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to one Y(1), one Mo(2), two equivalent Mo(1), two equivalent Mo(3), one B(4), and two equivalent B(3) atoms.
YMo3B7 crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 12-coordinate geometry to one B(4), one B(7), two equivalent B(1), two equivalent B(2), two equivalent B(3), two equivalent B(6), and three equivalent B(5) atoms. The Y(1)-B(4) bond length is 2.80 Å. The Y(1)-B(7) bond length is 2.79 Å. Both Y(1)-B(1) bond lengths are 2.73 Å. Both Y(1)-B(2) bond lengths are 2.71 Å. Both Y(1)-B(3) bond lengths are 2.69 Å. There is one shorter (2.81 Å) and one longer (3.31 Å) Y(1)-B(6) bond length. There are two shorter (2.72 Å) and one longer (2.87 Å) Y(1)-B(5) bond length. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 9-coordinate geometry to one B(1), one B(2), one B(3), two equivalent B(4), two equivalent B(6), and two equivalent B(7) atoms. The Mo(1)-B(1) bond length is 2.30 Å. The Mo(1)-B(2) bond length is 2.36 Å. The Mo(1)-B(3) bond length is 2.25 Å. Both Mo(1)-B(4) bond lengths are 2.30 Å. Both Mo(1)-B(6) bond lengths are 2.34 Å. Both Mo(1)-B(7) bond lengths are 2.25 Å. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to one B(2), one B(7), two equivalent B(3), two equivalent B(6), and three equivalent B(5) atoms. The Mo(2)-B(2) bond length is 2.32 Å. The Mo(2)-B(7) bond length is 2.23 Å. Both Mo(2)-B(3) bond lengths are 2.30 Å. Both Mo(2)-B(6) bond lengths are 2.31 Å. There is one shorter (2.25 Å) and two longer (2.31 Å) Mo(2)-B(5) bond lengths. In the third Mo site, Mo(3) is bonded to one B(3), one B(6), two equivalent B(2), two equivalent B(7), three equivalent B(1), and three equivalent B(4) atoms to form face-sharing MoB12 cuboctahedra. The Mo(3)-B(3) bond length is 2.47 Å. The Mo(3)-B(6) bond length is 2.39 Å. Both Mo(3)-B(2) bond lengths are 2.43 Å. Both Mo(3)-B(7) bond lengths are 2.42 Å. There are two shorter (2.41 Å) and one longer (2.54 Å) Mo(3)-B(1) bond length. There is one shorter (2.34 Å) and two longer (2.46 Å) Mo(3)-B(4) bond lengths. There are seven inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(1), three equivalent Mo(3), one B(2), and two equivalent B(4) atoms. The B(1)-B(2) bond length is 1.76 Å. Both B(1)-B(4) bond lengths are 1.80 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(1), one Mo(2), two equivalent Mo(3), one B(1), and two equivalent B(6) atoms. Both B(2)-B(6) bond lengths are 1.81 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(1), one Mo(3), two equivalent Mo(2), one B(5), and two equivalent B(7) atoms. The B(3)-B(5) bond length is 1.75 Å. Both B(3)-B(7) bond lengths are 1.81 Å. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Y(1), two equivalent Mo(1), three equivalent Mo(3), one B(7), and two equivalent B(1) atoms. The B(4)-B(7) bond length is 1.84 Å. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Mo(2), one B(3), and two equivalent B(5) atoms. Both B(5)-B(5) bond lengths are 1.82 Å. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Y(1), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), and two equivalent B(2) atoms. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to one Y(1), one Mo(2), two equivalent Mo(1), two equivalent Mo(3), one B(4), and two equivalent B(3) atoms.