BaAs2 crystallizes in the monoclinic Pc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one As(1), one As(2), one As(3), two equivalent As(4), two equivalent As(5), and two equivalent As(6) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one As(3), two equivalent As(6), three equivalent As(5), and four equivalent As(4) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one As(5), one As(6), two equivalent As(3), three equivalent As(1), and three equivalent As(2) atoms. There are six inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(3), one As(2), and one As(3) atom. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(3), one As(1), and one As(3) atom. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one As(1), and one As(2) atom. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), one As(5), and one As(6) atom. In the fifth As site, As(5) is bonded in a 8-coordinate geometry to one Ba(3), two equivalent Ba(1), three equivalent Ba(2), one As(4), and one As(6) atom. In the sixth As site, As(6) is bonded in a 7-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), one As(4), and one As(5) atom.
BaAs2 crystallizes in the monoclinic Pc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one As(1), one As(2), one As(3), two equivalent As(4), two equivalent As(5), and two equivalent As(6) atoms. The Ba(1)-As(1) bond length is 3.38 Å. The Ba(1)-As(2) bond length is 3.34 Å. The Ba(1)-As(3) bond length is 3.33 Å. There is one shorter (3.50 Å) and one longer (3.82 Å) Ba(1)-As(4) bond length. There is one shorter (3.52 Å) and one longer (3.66 Å) Ba(1)-As(5) bond length. There is one shorter (3.36 Å) and one longer (3.79 Å) Ba(1)-As(6) bond length. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one As(3), two equivalent As(6), three equivalent As(5), and four equivalent As(4) atoms. The Ba(2)-As(3) bond length is 3.46 Å. There is one shorter (3.40 Å) and one longer (3.64 Å) Ba(2)-As(6) bond length. There are a spread of Ba(2)-As(5) bond distances ranging from 3.42-3.76 Å. There are a spread of Ba(2)-As(4) bond distances ranging from 3.30-3.81 Å. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one As(5), one As(6), two equivalent As(3), three equivalent As(1), and three equivalent As(2) atoms. The Ba(3)-As(5) bond length is 4.00 Å. The Ba(3)-As(6) bond length is 3.55 Å. There is one shorter (3.41 Å) and one longer (3.68 Å) Ba(3)-As(3) bond length. There are a spread of Ba(3)-As(1) bond distances ranging from 3.36-3.40 Å. There are a spread of Ba(3)-As(2) bond distances ranging from 3.35-3.55 Å. There are six inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(3), one As(2), and one As(3) atom. The As(1)-As(2) bond length is 2.47 Å. The As(1)-As(3) bond length is 2.44 Å. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(3), one As(1), and one As(3) atom. The As(2)-As(3) bond length is 2.49 Å. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one As(1), and one As(2) atom. In the fourth As site, As(4) is bonded in a 8-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), one As(5), and one As(6) atom. The As(4)-As(5) bond length is 2.43 Å. The As(4)-As(6) bond length is 2.42 Å. In the fifth As site, As(5) is bonded in a 8-coordinate geometry to one Ba(3), two equivalent Ba(1), three equivalent Ba(2), one As(4), and one As(6) atom. The As(5)-As(6) bond length is 2.54 Å. In the sixth As site, As(6) is bonded in a 7-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), one As(4), and one As(5) atom.