DOE OSTI2020
Ag2Te crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted hexagonal planar geometry to three Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–2.84 Å. There are a spread of Ag–Te bond distances ranging from 2.83–2.89 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.76–2.92 Å. In the third Ag1+ site, Ag1+ is bonded to three Ag1+ and four Te2- atoms to form a mixture of distorted edge and corner-sharing AgAg3Te4 hexagonal pyramids. The Ag–Ag bond length is 2.86 Å. There are a spread of Ag–Te bond distances ranging from 2.85–3.14 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+ and six Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–2.97 Å. There are a spread of Ag–Te bond distances ranging from 3.16–3.62 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to four Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.84 Å. There are a spread of Ag–Te bond distances ranging from 2.85–3.01 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to three Ag1+ and four Te2- atoms. There are one shorter (2.86 Å) and one longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.83–3.95 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.81–3.23 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three equivalent Ag1+ and four Te2- atoms. There are two shorter (2.92 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.92–3.07 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.73–2.94 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 3.03–3.14 Å. There are a spread of Ag–Te bond distances ranging from 2.93–3.00 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to eight Ag1+ and six Te2- atoms. There are two shorter (2.89 Å) and one longer (2.94 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 3.33–3.54 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three equivalent Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.96–3.01 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to six Ag1+ and six Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–2.90 Å. There are a spread of Ag–Te bond distances ranging from 3.08–3.76 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three equivalent Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.86–3.29 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to eight Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Ag1+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to ten Ag1+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to fourteen Ag1+ atoms.