Ba2Mg(VS3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Mg(1), one S(1), one S(2), one S(3), one S(4), one S(6), and two equivalent S(5) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), one S(5), one S(6), and two equivalent S(2) atoms. Mg(1) is bonded in a square co-planar geometry to one Ba(1), one S(1), one S(3), one S(4), and one S(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form face-sharing VS6 octahedra. In the second V site, V(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form face-sharing VS6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one V(1), and one V(2) atom. In the third S site, S(3) is bonded to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one V(1), and one V(2) atom. In the sixth S site, S(6) is bonded to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids.
Ba2Mg(VS3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Mg(1), one S(1), one S(2), one S(3), one S(4), one S(6), and two equivalent S(5) atoms. The Ba(1)-Mg(1) bond length is 3.67 Å. The Ba(1)-S(1) bond length is 3.20 Å. The Ba(1)-S(2) bond length is 3.09 Å. The Ba(1)-S(3) bond length is 3.16 Å. The Ba(1)-S(4) bond length is 3.15 Å. The Ba(1)-S(6) bond length is 3.18 Å. There is one shorter (3.58 Å) and one longer (3.63 Å) Ba(1)-S(5) bond length. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one S(1), one S(3), one S(4), one S(5), one S(6), and two equivalent S(2) atoms. The Ba(2)-S(1) bond length is 3.15 Å. The Ba(2)-S(3) bond length is 3.19 Å. The Ba(2)-S(4) bond length is 3.17 Å. The Ba(2)-S(5) bond length is 3.10 Å. The Ba(2)-S(6) bond length is 3.15 Å. There is one shorter (3.61 Å) and one longer (3.62 Å) Ba(2)-S(2) bond length. Mg(1) is bonded in a square co-planar geometry to one Ba(1), one S(1), one S(3), one S(4), and one S(6) atom. The Mg(1)-S(1) bond length is 2.48 Å. The Mg(1)-S(3) bond length is 2.48 Å. The Mg(1)-S(4) bond length is 2.48 Å. The Mg(1)-S(6) bond length is 2.47 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form face-sharing VS6 octahedra. The V(1)-S(1) bond length is 2.49 Å. The V(1)-S(2) bond length is 2.40 Å. The V(1)-S(3) bond length is 2.49 Å. The V(1)-S(4) bond length is 2.48 Å. The V(1)-S(5) bond length is 2.40 Å. The V(1)-S(6) bond length is 2.48 Å. In the second V site, V(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form face-sharing VS6 octahedra. The V(2)-S(1) bond length is 2.44 Å. The V(2)-S(2) bond length is 2.50 Å. The V(2)-S(3) bond length is 2.44 Å. The V(2)-S(4) bond length is 2.43 Å. The V(2)-S(5) bond length is 2.52 Å. The V(2)-S(6) bond length is 2.44 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one V(1), and one V(2) atom. In the third S site, S(3) is bonded to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one V(1), and one V(2) atom. In the sixth S site, S(6) is bonded to one Ba(1), one Ba(2), one Mg(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing SBa2MgV2 trigonal bipyramids.