BaSb2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Sb(4), two equivalent Sb(6), three equivalent Sb(1), and three equivalent Sb(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Sb(4), one Sb(6), two equivalent Sb(3), three equivalent Sb(1), and three equivalent Sb(5) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one Sb(2), one Sb(5), two equivalent Sb(4), three equivalent Sb(3), and three equivalent Sb(6) atoms. There are six inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to three equivalent Ba(1), three equivalent Ba(2), and two equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Ba(3), three equivalent Ba(1), and two equivalent Sb(2) atoms. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to two equivalent Ba(2), three equivalent Ba(3), and two equivalent Sb(6) atoms. In the fourth Sb site, Sb(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Sb(5) atoms. In the fifth Sb site, Sb(5) is bonded in a 6-coordinate geometry to one Ba(3), three equivalent Ba(2), and two equivalent Sb(4) atoms. In the sixth Sb site, Sb(6) is bonded in a 8-coordinate geometry to one Ba(2), two equivalent Ba(1), three equivalent Ba(3), and two equivalent Sb(3) atoms.
BaSb2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Sb(4), two equivalent Sb(6), three equivalent Sb(1), and three equivalent Sb(2) atoms. The Ba(1)-Sb(4) bond length is 3.64 Å. Both Ba(1)-Sb(6) bond lengths are 3.61 Å. There are two shorter (3.62 Å) and one longer (3.97 Å) Ba(1)-Sb(1) bond length. There is one shorter (3.59 Å) and two longer (3.72 Å) Ba(1)-Sb(2) bond lengths. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Sb(4), one Sb(6), two equivalent Sb(3), three equivalent Sb(1), and three equivalent Sb(5) atoms. The Ba(2)-Sb(4) bond length is 3.61 Å. The Ba(2)-Sb(6) bond length is 3.80 Å. Both Ba(2)-Sb(3) bond lengths are 3.59 Å. There are two shorter (3.61 Å) and one longer (4.09 Å) Ba(2)-Sb(1) bond length. There is one shorter (3.68 Å) and two longer (3.69 Å) Ba(2)-Sb(5) bond lengths. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one Sb(2), one Sb(5), two equivalent Sb(4), three equivalent Sb(3), and three equivalent Sb(6) atoms. The Ba(3)-Sb(2) bond length is 3.59 Å. The Ba(3)-Sb(5) bond length is 3.53 Å. Both Ba(3)-Sb(4) bond lengths are 3.72 Å. There are two shorter (3.59 Å) and one longer (4.08 Å) Ba(3)-Sb(3) bond length. There are two shorter (3.60 Å) and one longer (3.84 Å) Ba(3)-Sb(6) bond length. There are six inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to three equivalent Ba(1), three equivalent Ba(2), and two equivalent Sb(1) atoms. Both Sb(1)-Sb(1) bond lengths are 2.93 Å. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to one Ba(3), three equivalent Ba(1), and two equivalent Sb(2) atoms. Both Sb(2)-Sb(2) bond lengths are 2.92 Å. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to two equivalent Ba(2), three equivalent Ba(3), and two equivalent Sb(6) atoms. Both Sb(3)-Sb(6) bond lengths are 2.94 Å. In the fourth Sb site, Sb(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Sb(5) atoms. Both Sb(4)-Sb(5) bond lengths are 2.91 Å. In the fifth Sb site, Sb(5) is bonded in a 6-coordinate geometry to one Ba(3), three equivalent Ba(2), and two equivalent Sb(4) atoms. In the sixth Sb site, Sb(6) is bonded in a 8-coordinate geometry to one Ba(2), two equivalent Ba(1), three equivalent Ba(3), and two equivalent Sb(3) atoms.