Materials Data on Ti(Ag4S3)2 by Materials Project
Ag8TiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ti–S bond distances ranging from 2.29–2.31 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.46 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.75 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with two equivalent TiS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.59–2.80 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.20 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–3.29 Å. In the seventh Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra and corners with three equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.62–2.72 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.75 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to eight Ag1+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to one Ti4+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and four Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three Ag1+ atoms.