Materials Data on Rb3Bi2Br9 by Materials Project

Abstract

Rb3Bi2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.03 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Br1- atoms to form corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Bi–Br bond distances ranging from 2.76–3.09 Å. In the second Bi3+ site, Bi3+ is bonded to six Br1- atoms to form corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Bi–Br bond distances ranging from 2.76–3.06 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Rb1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted tetrahedral geometry to two Rb1+ and two Bi3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms.