Materials Data on BaCdSnS4 by Materials Project

BaCdSnS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.36 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cd–S bond distances ranging from 2.51–2.63 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.50–2.63 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.44 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share an edgeedge with one CdS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.45 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Cd2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Sn4+ atom to form distorted corner-sharing SBa2CdSn trigonal pyramids. In the fourth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdSn trigonal pyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdSn trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Cd2+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Cd2+, and one Sn4+ atom.