Materials Data on Rb3Au3Br8 by Materials Project

Abstract

Rb3Au3Br8 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 Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are four shorter (3.48 Å) and two longer (3.89 Å) Rb–Br bond lengths. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.49–3.44 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a distorted linear geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.44–3.39 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Au+1.67+ atoms. In the second Br1- site, Br1- is bonded to four Rb1+ and two Au+1.67+ atoms to form a mixture of distorted corner and edge-sharing BrRb4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two Rb1+ and two Au+1.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Rb1+ and one Au+1.67+ atom.