BaSn3S4 crystallizes in the monoclinic Pm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Sn(2), one S(1), one S(2), and four equivalent S(4) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), and two equivalent S(3) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one S(3), and two equivalent S(2) atoms. In the third Sn site, Sn(3) is bonded in a distorted T-shaped geometry to one S(4) and two equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), one Sn(1), and two equivalent Sn(3) atoms to form distorted SBaSn3 tetrahedra that share corners with two equivalent S(4)Ba4Sn square pyramids, corners with two equivalent S(1)BaSn3 tetrahedra, corners with two equivalent S(2)BaSn3 tetrahedra, and edges with two equivalent S(4)Ba4Sn square pyramids. In the second S site, S(2) is bonded to one Ba(1), one Sn(1), and two equivalent Sn(2) atoms to form distorted SBaSn3 tetrahedra that share corners with four equivalent S(4)Ba4Sn square pyramids, corners with two equivalent S(1)BaSn3 tetrahedra, and corners with two equivalent S(2)BaSn3 tetrahedra. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Sn(2) and two equivalent Sn(1) atoms. In the fourth S site, S(4) is bonded to four equivalent Ba(1) and one Sn(3) atom to form SBa4Sn square pyramids that share corners with four equivalent S(4)Ba4Sn square pyramids, corners with two equivalent S(1)BaSn3 tetrahedra, corners with four equivalent S(2)BaSn3 tetrahedra, edges with four equivalent S(4)Ba4Sn square pyramids, and edges with two equivalent S(1)BaSn3 tetrahedra.
BaSn3S4 crystallizes in the monoclinic Pm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Sn(2), one S(1), one S(2), and four equivalent S(4) atoms. Both Ba(1)-Sn(2) bond lengths are 3.78 Å. The Ba(1)-S(1) bond length is 3.18 Å. The Ba(1)-S(2) bond length is 3.56 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Ba(1)-S(4) bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), and two equivalent S(3) atoms. The Sn(1)-S(1) bond length is 3.03 Å. The Sn(1)-S(2) bond length is 2.95 Å. Both Sn(1)-S(3) bond lengths are 2.71 Å. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one S(3), and two equivalent S(2) atoms. The Sn(2)-S(3) bond length is 2.53 Å. Both Sn(2)-S(2) bond lengths are 2.69 Å. In the third Sn site, Sn(3) is bonded in a distorted T-shaped geometry to one S(4) and two equivalent S(1) atoms. The Sn(3)-S(4) bond length is 2.57 Å. Both Sn(3)-S(1) bond lengths are 2.72 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), one Sn(1), and two equivalent Sn(3) atoms to form distorted SBaSn3 tetrahedra that share corners with two equivalent S(4)Ba4Sn square pyramids, corners with two equivalent S(1)BaSn3 tetrahedra, corners with two equivalent S(2)BaSn3 tetrahedra, and edges with two equivalent S(4)Ba4Sn square pyramids. In the second S site, S(2) is bonded to one Ba(1), one Sn(1), and two equivalent Sn(2) atoms to form distorted SBaSn3 tetrahedra that share corners with four equivalent S(4)Ba4Sn square pyramids, corners with two equivalent S(1)BaSn3 tetrahedra, and corners with two equivalent S(2)BaSn3 tetrahedra. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Sn(2) and two equivalent Sn(1) atoms. In the fourth S site, S(4) is bonded to four equivalent Ba(1) and one Sn(3) atom to form SBa4Sn square pyramids that share corners with four equivalent S(4)Ba4Sn square pyramids, corners with two equivalent S(1)BaSn3 tetrahedra, corners with four equivalent S(2)BaSn3 tetrahedra, edges with four equivalent S(4)Ba4Sn square pyramids, and edges with two equivalent S(1)BaSn3 tetrahedra.