Materials Data on Ag10Te4Br3 by Materials Project
Ag10Te4Br3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eleven 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 2.86–3.13 Å. The Ag–Br bond length is 2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 3.01 Å. There are one shorter (2.81 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.92 Å) and one longer (3.63 Å) Ag–Br bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.98 Å. There are a spread of Ag–Te bond distances ranging from 2.81–3.20 Å. There are one shorter (2.79 Å) and one longer (3.67 Å) Ag–Br bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.95 Å. There are one shorter (2.88 Å) and one longer (2.95 Å) Ag–Te bond lengths. There are one shorter (2.76 Å) and one longer (2.78 Å) Ag–Br bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Te+1.75- and two Br1- atoms. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. There are one shorter (2.79 Å) and one longer (2.95 Å) Ag–Br bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.94 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.86 Å) and one longer (3.11 Å) Ag–Br bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.97 Å. There are one shorter (2.84 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.75 Å) and one longer (3.28 Å) Ag–Br bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight Ag1+ and two Te+1.75- atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Ag–Te bond lengths. In the ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Te+1.75- and one Br1- atom. There are one shorter (2.80 Å) and one longer (2.89 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.87 Å. In the tenth 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 2.84–3.21 Å. The Ag–Br bond length is 2.93 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent Te+1.75- atoms. Both Ag–Te bond lengths are 2.83 Å. There are six inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Ag1+ and one Te+1.75- atom. The Te–Te bond length is 2.87 Å. In the fourth Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fifth Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the sixth Te+1.75- site, Te+1.75- is bonded in a 9-coordinate geometry to seven Ag1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to seven Ag1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.