Materials Data on BaCdGeS4 by Materials Project

Abstract

BaCdGeS4 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 3.24–3.36 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 3.26–3.33 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 3.24–3.36 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are one shorter (2.50 Å) and three longer (2.62 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.50–2.63 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and an edgeedge with one CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and an edgeedge with one CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdGe trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form distorted corner-sharing SBa2CdGe tetrahedra. In the fourth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdGe tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdGe trigonal pyramids.