Materials Data on Ag5Te2Cl by Materials Project

Abstract

Ag5Te2Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.41 Å. The Ag–Cl bond length is 2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (3.01 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are one shorter (2.80 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (3.01 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are one shorter (2.80 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.81 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.77–2.92 Å. The Ag–Cl bond length is 3.06 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.40 Å. The Ag–Cl bond length is 2.76 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to six Ag1+ and three Te2- atoms. Both Ag–Ag bond lengths are 2.94 Å. There are one shorter (2.86 Å) and two longer (2.99 Å) Ag–Te bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.73 Å) and one longer (3.03 Å) Ag–Cl bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.73 Å) and one longer (3.02 Å) Ag–Cl bond lengths. In the ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to four Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.18 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.92 Å. The Ag–Cl bond length is 3.06 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.