Materials Data on Te3(PdBr)4 by Materials Project

Abstract

Te3(PdBr)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Te3(PdBr)4 sheet oriented in the (0, 1, -1) direction. there are four inequivalent Pd+2.50+ sites. In the first Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Pd–Te bond lengths. There are one shorter (2.56 Å) and one longer (2.60 Å) Pd–Br bond lengths. In the second Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Pd–Te bond lengths. There are one shorter (2.56 Å) and one longer (2.57 Å) Pd–Br bond lengths. In the third Pd+2.50+ site, Pd+2.50+ is bonded to three Te2- and three Br1- atoms to form distorted edge-sharing PdTe3Br3 octahedra. There are a spread of Pd–Te bond distances ranging from 2.63–2.65 Å. There are a spread of Pd–Br bond distances ranging from 2.61–2.91 Å. In the fourth Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. Both Pd–Te bond lengths are 2.56 Å. There are one shorter (2.57 Å) and one longer (2.63 Å) Pd–Br bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd+2.50+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Pd+2.50+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Pd+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Pd+2.50+ atoms.