Materials Data on Rb3Sb2Br9 by Materials Project

Abstract

Rb3Sb2Br9 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 3.54–4.00 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 3.51–4.14 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 3.63–4.15 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Br1- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sb–Br bond distances ranging from 2.70–3.02 Å. In the second Sb3+ site, Sb3+ is bonded to six Br1- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Sb–Br bond distances ranging from 2.68–3.06 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fifth Br1- site, Br1- is bonded to three Rb1+ and two equivalent Sb3+ atoms to form distorted edge-sharing BrRb3Sb2 trigonal bipyramids. In the sixth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Sb3+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Sb3+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb3+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Rb1+ and one Sb3+ atom.