Materials Data on Ag10Te4Br3 by Materials Project

Abstract

Ag10Te4Br3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Te+1.75- and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.83–3.17 Å. The Ag–Br bond length is 2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight Ag1+ and two equivalent Te+1.75- atoms. All Ag–Ag bond lengths are 2.97 Å. Both Ag–Te bond lengths are 2.80 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te+1.75-, and one Br1- atom. The Ag–Ag bond length is 3.04 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.89 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. There are one shorter (2.87 Å) and one longer (2.94 Å) Ag–Te bond lengths. There are one shorter (2.74 Å) and one longer (2.85 Å) Ag–Br bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one Ag1+, three Te+1.75-, and one Br1- atom. The Ag–Ag bond length is 3.09 Å. There are one shorter (2.90 Å) and two longer (2.98 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.74 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to ten Ag1+ and two equivalent Te+1.75- atoms. All Ag–Ag bond lengths are 3.06 Å. Both Ag–Te bond lengths are 2.80 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and one Br1- atom. There are one shorter (2.81 Å) and one longer (2.87 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.88 Å. There are four inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ and one Te+1.75- atom. The Te–Te bond length is 3.59 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to four Ag1+ and two Te+1.75- atoms. The Te–Te bond length is 2.87 Å. In the third Te+1.75- site, Te+1.75- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the fourth Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to six Ag1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.