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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs4SiSe4 by Materials Project

Cs4SiSe4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Se2- atoms to form distorted CsSe6 octahedra that share corners with three equivalent SiSe4 tetrahedra, edges with three equivalent CsSe6 octahedra, and a faceface with one SiSe4 tetrahedra. There are three shorter (3.73 Å) and three longer (3.81 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.83 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent CsSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–Se bond lengths are 2.32 Å. In the second Si4+ site, Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share faces with four equivalent CsSe6 octahedra. All Si–Se bond lengths are 2.31 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to six Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Si2Se5 by Materials Project

Cs2Si2Se5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.33 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.21–2.33 Å. In the second Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.20–2.34 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Si4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+ and two Si4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Si4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SiSe4 by Materials Project

Cs2SiSe4 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 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–3.96 Å. Si4+ is bonded in a tetrahedral geometry to four Se+1.50- atoms. There are a spread of Si–Se bond distances ranging from 2.22–2.35 Å. There are three inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the third Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗