MoSb2Se crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one Sb(3), two equivalent Sb(4), one Se(2), and two equivalent Se(1) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one Sb(4), two equivalent Sb(3), one Se(1), and two equivalent Se(2) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted T-shaped geometry to one Sb(3) and two equivalent Sb(2) atoms. In the second Sb site, Sb(2) is bonded in a distorted T-shaped geometry to one Sb(4) and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded in a 4-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Sb(1) atom. In the fourth Sb site, Sb(4) is bonded in a 4-coordinate geometry to one Mo(2), two equivalent Mo(1), and one Sb(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one Mo(2) and two equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Mo(2) atoms.
MoSb2Se crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one Sb(3), two equivalent Sb(4), one Se(2), and two equivalent Se(1) atoms. The Mo(1)-Sb(3) bond length is 2.84 Å. There is one shorter (2.83 Å) and one longer (2.87 Å) Mo(1)-Sb(4) bond length. The Mo(1)-Se(2) bond length is 2.50 Å. There is one shorter (2.50 Å) and one longer (2.51 Å) Mo(1)-Se(1) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one Sb(4), two equivalent Sb(3), one Se(1), and two equivalent Se(2) atoms. The Mo(2)-Sb(4) bond length is 2.83 Å. There is one shorter (2.83 Å) and one longer (2.87 Å) Mo(2)-Sb(3) bond length. The Mo(2)-Se(1) bond length is 2.50 Å. There is one shorter (2.50 Å) and one longer (2.51 Å) Mo(2)-Se(2) bond length. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted T-shaped geometry to one Sb(3) and two equivalent Sb(2) atoms. The Sb(1)-Sb(3) bond length is 2.89 Å. There is one shorter (2.87 Å) and one longer (2.91 Å) Sb(1)-Sb(2) bond length. In the second Sb site, Sb(2) is bonded in a distorted T-shaped geometry to one Sb(4) and two equivalent Sb(1) atoms. The Sb(2)-Sb(4) bond length is 2.89 Å. In the third Sb site, Sb(3) is bonded in a 4-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Sb(1) atom. In the fourth Sb site, Sb(4) is bonded in a 4-coordinate geometry to one Mo(2), two equivalent Mo(1), and one Sb(2) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one Mo(2) and two equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Mo(2) atoms.