Materials Data on BaZnSnS4 by Materials Project
BaZnSnS4 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 3.29–3.33 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 3.30–3.32 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 3.30–3.33 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.42 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.41 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 ZnS4 tetrahedra and an edgeedge with one ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.44 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and an edgeedge with one ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.44 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded to two Ba2+, one Zn2+, and one Sn4+ atom to form distorted corner-sharing SBa2ZnSn tetrahedra. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom.