Materials Data on TlAgBr3 by Materials Project
AgTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ag2+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent TlBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.70 Å) and two longer (2.71 Å) Ag–Br bond lengths. Tl1+ is bonded to twelve Br1- atoms to form TlBr12 cuboctahedra that share corners with twelve equivalent TlBr12 cuboctahedra, faces with six equivalent TlBr12 cuboctahedra, and faces with eight equivalent AgBr6 octahedra. There are a spread of Tl–Br bond distances ranging from 3.74–3.92 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms.