Materials Data on Ag10Te4BrCl by Materials Project

Abstract

Ag10Te4BrCl 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 4-coordinate geometry to one Ag1+, two Te2-, one Br1-, and one Cl1- atom. The Ag–Ag bond length is 2.99 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Ag–Te bond lengths. The Ag–Br bond length is 3.07 Å. The Ag–Cl bond length is 2.72 Å. In the second 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 2.88–3.34 Å. The Ag–Cl bond length is 2.80 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, one Br1-, and one Cl1- atom. The Ag–Ag bond length is 2.93 Å. There are one shorter (2.79 Å) and one longer (2.85 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.82 Å. The Ag–Cl bond length is 3.05 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.38 Å. The Ag–Br bond length is 2.91 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (3.08 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.81 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Br1- atom. There are one shorter (3.02 Å) and one longer (3.09 Å) Ag–Ag bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.90 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four Te2- atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.85–3.09 Å. In the eighth 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 2.78–2.93 Å. The Ag–Cl bond length is 3.04 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.93 Å. The Ag–Br bond length is 3.05 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to six Ag1+ and three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.86–3.01 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 8-coordinate geometry to eight Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. Br1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.