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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbSnS4 by Materials Project

RbSnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are a spread of Rb–S bond distances ranging from 3.36–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S1- atoms. There are a spread of Rb–S bond distances ranging from 3.49–3.84 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five S1- atoms to form SnS5 trigonal bipyramids that share edges with two equivalent SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.43–2.85 Å. In the second Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn3+ atoms. In the second S1- site, S1- is bonded in a water-like geometry to two S1- atoms. There are one shorter (2.05 Å) and one longer (2.09 Å) S–S bond lengths. In the third S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two S1- atoms. The S–S bond length is 2.05 Å. In the fourth S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Sn3+, and one S1- atom. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn3+ atoms. In the sixth S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Sn3+ atoms. In the seventh S1- site, S1- is bonded to two Rb1+ and three Sn3+ atoms to form distorted SRb2Sn3 square pyramids that share corners with four equivalent SRb2SnS tetrahedra and an edgeedge with one SRb2Sn3 square pyramid. In the eighth S1- site, S1- is bonded to two Rb1+, one Sn3+, and one S1- atom to form distorted corner-sharing SRb2SnS tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSnS4 by Materials Project

RbSnS4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S1- atoms. There are a spread of Rb–S bond distances ranging from 3.46–3.87 Å. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five S1- atoms to form SnS5 trigonal bipyramids that share edges with two SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.43–2.86 Å. In the second Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.58–2.65 Å. In the third Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.61–2.64 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded to two Rb1+, one Sn3+, and one S1- atom to form distorted corner-sharing SRb2SnS tetrahedra. The S–S bond length is 2.05 Å. In the second S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Sn3+, and one S1- atom. The S–S bond length is 2.05 Å. In the third S1- site, S1- is bonded in a 3-coordinate geometry to two Rb1+ and two S1- atoms. The S–S bond length is 2.09 Å. In the fourth S1- site, S1- is bonded in a distorted water-like geometry to one Rb1+ and two S1- atoms. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn3+ atoms. In the sixth S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Sn3+ atoms. In the seventh S1- site, S1- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn3+ atoms. In the eighth S1- site, S1- is bonded in a 5-coordinate geometry to two Rb1+ and three Sn3+ atoms.

36 MATERIALS SCIENCE↗