Materials Data on K3Au3Br8 by Materials Project

Abstract

K3Au3Br8 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of K–Br bond distances ranging from 3.40–3.84 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.35–3.83 Å. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.50–3.32 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a 2-coordinate geometry to five Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.45–3.48 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Au+1.67+ atoms. In the second Br1- site, Br1- is bonded to four K1+ and two Au+1.67+ atoms to form a mixture of distorted edge and corner-sharing BrK4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two K1+ and two Au+1.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Au+1.67+ atoms.