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DOE OSTI2020

Materials Data on Tl2TeBr6 by Materials Project

Tl2TeBr6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tl1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.52 Å) and four longer (3.81 Å) Tl–Br bond lengths. Te4+ is bonded in an octahedral geometry to six Br1- atoms. All Te–Br bond lengths are 2.74 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl5Te2Br by Materials Project

Tl5Te2Br crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to four equivalent Te2- and two equivalent Br1- atoms to form corner-sharing TlTe4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. All Tl–Te bond lengths are 3.48 Å. Both Tl–Br bond lengths are 3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to three equivalent Te2- and two equivalent Br1- atoms. There are one shorter (3.26 Å) and two longer (3.44 Å) Tl–Te bond lengths. Both Tl–Br bond lengths are 3.76 Å. Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Br1- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.

36 MATERIALS SCIENCE↗