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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag8SnSe6 by Materials Project

Ag8SnSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Se2- atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.57–3.66 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–2.79 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–2.94 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.55–2.57 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to eight Ag1+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three Ag1+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2SnSe3 by Materials Project

Ag2SnSe3 is Chalcopyrite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.75 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.63–2.75 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.73 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.75 Å. In the fifth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.75 Å. In the sixth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.63–2.74 Å. In the seventh Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.73 Å. In the eighth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.74 Å) Ag–Se bond lengths. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two SnSe4 tetrahedra and corners with ten AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.71 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two SnSe4 tetrahedra and corners with ten AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.70 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two SnSe4 tetrahedra and corners with ten AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.71 Å. In the fourth Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two SnSe4 tetrahedra and corners with ten AgSe4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.70 Å) Sn–Se bond lengths. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ag1+ and two Sn4+ atoms to form corner-sharing SeAg2Sn2 tetrahedra. In the second Se2- site, Se2- is bonded to two Ag1+ and two Sn4+ atoms to form corner-sharing SeAg2Sn2 tetrahedra. In the third Se2- site, Se2- is bonded to two Ag1+ and two Sn4+ atoms to form corner-sharing SeAg2Sn2 tetrahedra. In the fourth Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two Ag1+ and two Sn4+ atoms to form corner-sharing SeAg2Sn2 tetrahedra. In the seventh Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the eleventh Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the twelfth Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSnSe2 by Materials Project

AgSnSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent SnSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent SnSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ag–Se bond lengths are 2.85 Å. Sn3+ is bonded to six equivalent Se2- atoms to form SnSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent SnSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn–Se bond lengths are 2.89 Å. Se2- is bonded to three equivalent Ag1+ and three equivalent Sn3+ atoms to form a mixture of edge and corner-sharing SeAg3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗