Materials Data on Ag2SnSe3 by Materials Project

Abstract

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.