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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Cd(SnS4)2 by Materials Project

Ba3CdSn2S8 crystallizes in the tetragonal I-42d 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 3.18–3.55 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 3.20–3.60 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 3.18–3.59 Å. Cd2+ is bonded to four S2- atoms to form distorted CdS4 trigonal pyramids that share corners with four equivalent SnS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cd–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CdS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and one Sn4+ atom to form corner-sharing SBa3Sn tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Cd2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+, one Cd2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗