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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsSnSe3 by Materials Project

CsSnSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.21 Å. Sn4+ is bonded to five Se+1.67- atoms to form edge-sharing SnSe5 trigonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.58–2.82 Å. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sn4+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Sn4+ atom. In the third Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSnSe3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SnSe3 by Materials Project

Cs2SnSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.91 Å. In the second Cs1+ site, Cs1+ is bonded to seven Se2- atoms to form CsSe7 pentagonal bipyramids that share corners with two equivalent CsSe7 pentagonal bipyramids, corners with three equivalent SnSe4 tetrahedra, edges with four equivalent CsSe7 pentagonal bipyramids, and edges with three equivalent SnSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.67–3.92 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with three equivalent CsSe7 pentagonal bipyramids, edges with three equivalent CsSe7 pentagonal bipyramids, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.50–2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cs1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeCs5Sn octahedra. The corner-sharing octahedra tilt angles range from 8–71°. In the second Se2- site, Se2- is bonded to five Cs1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeCs5Sn octahedra. The corner-sharing octahedra tilt angles range from 8–71°. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗