CaSn2S5 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one S(1), one S(3), one S(4), two equivalent S(2), and two equivalent S(5) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(2), one S(3), one S(4), and one S(5) atom to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Sn site, Sn(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form SnS6 octahedra that share corners with two equivalent Sn(3)S6 octahedra and corners with four equivalent Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the third Sn site, Sn(3) is bonded to two equivalent S(1), two equivalent S(4), and two equivalent S(5) atoms to form SnS6 octahedra that share corners with two equivalent Sn(2)S6 octahedra and corners with four equivalent Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are five inequivalent S sites. In the first S site, S(1) is bonded in a trigonal planar geometry to one Ca(1), one Sn(2), and one Sn(3) atom. In the second S site, S(2) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(2) atom to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Sn(1), and one Sn(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Sn(1), and one Sn(3) atom. In the fifth S site, S(5) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(3) atom to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra.
CaSn2S5 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 7-coordinate geometry to one S(1), one S(3), one S(4), two equivalent S(2), and two equivalent S(5) atoms. The Ca(1)-S(1) bond length is 2.81 Å. The Ca(1)-S(3) bond length is 2.95 Å. The Ca(1)-S(4) bond length is 3.02 Å. There is one shorter (3.00 Å) and one longer (3.27 Å) Ca(1)-S(2) bond length. There is one shorter (2.99 Å) and one longer (3.25 Å) Ca(1)-S(5) bond length. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(2), one S(3), one S(4), and one S(5) atom to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Sn(1)-S(2) bond length is 2.42 Å. The Sn(1)-S(3) bond length is 2.43 Å. The Sn(1)-S(4) bond length is 2.43 Å. The Sn(1)-S(5) bond length is 2.42 Å. In the second Sn site, Sn(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form SnS6 octahedra that share corners with two equivalent Sn(3)S6 octahedra and corners with four equivalent Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Both Sn(2)-S(1) bond lengths are 2.51 Å. Both Sn(2)-S(2) bond lengths are 2.64 Å. Both Sn(2)-S(3) bond lengths are 2.63 Å. In the third Sn site, Sn(3) is bonded to two equivalent S(1), two equivalent S(4), and two equivalent S(5) atoms to form SnS6 octahedra that share corners with two equivalent Sn(2)S6 octahedra and corners with four equivalent Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Both Sn(3)-S(1) bond lengths are 2.51 Å. Both Sn(3)-S(4) bond lengths are 2.64 Å. Both Sn(3)-S(5) bond lengths are 2.63 Å. There are five inequivalent S sites. In the first S site, S(1) is bonded in a trigonal planar geometry to one Ca(1), one Sn(2), and one Sn(3) atom. In the second S site, S(2) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(2) atom to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Sn(1), and one Sn(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Sn(1), and one Sn(3) atom. In the fifth S site, S(5) is bonded to two equivalent Ca(1), one Sn(1), and one Sn(3) atom to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra.