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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl2Sn2S3 by Materials Project

Tl2Sn2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.34 Å. Sn2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.56–3.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and four equivalent Sn2+ atoms to form STl2Sn4 octahedra that share corners with six equivalent STl3Sn2 trigonal bipyramids, edges with two equivalent STl2Sn4 octahedra, and edges with four equivalent STl3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Tl1+ and two equivalent Sn2+ atoms to form distorted STl3Sn2 trigonal bipyramids that share corners with three equivalent STl2Sn4 octahedra, corners with two equivalent STl3Sn2 trigonal bipyramids, edges with two equivalent STl2Sn4 octahedra, and edges with three equivalent STl3Sn2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–84°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2SnS3 by Materials Project

Tl2SnS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.31–3.52 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.49 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to three equivalent Tl1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4SnS4 by Materials Project

Tl4SnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.09–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.03–3.60 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.71 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.56 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.42–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Sn2S5 by Materials Project

Tl2Sn2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.99 Å. Sn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.67 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to three equivalent Tl1+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing STl3Sn2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4SnS3 by Materials Project

Tl4SnS3 crystallizes in the tetragonal P4/ncc space group. The structure is two-dimensional and consists of two Tl4SnS3 sheets oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.91–3.38 Å. Sn2+ is bonded to five S2- atoms to form corner-sharing SnS5 square pyramids. There are one shorter (2.53 Å) and four longer (3.03 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square pyramidal geometry to four equivalent Tl1+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six equivalent Tl1+ and two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗