Materials Data on Rb5Bi(I5O)2 by Materials Project

Abstract

Rb5Bi(OI5)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I+0.40- atoms. There are a spread of Rb–I bond distances ranging from 3.72–3.98 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I+0.40- atoms. There are a spread of Rb–I bond distances ranging from 3.71–3.94 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- and seven I+0.40- atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.75–3.90 Å. In the fourth Rb1+ site, Rb1+ is bonded to seven I+0.40- atoms to form distorted RbI7 pentagonal bipyramids that share corners with two equivalent BiI6 octahedra, edges with two equivalent RbI7 pentagonal bipyramids, and a faceface with one BiI6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Rb–I bond distances ranging from 3.78–3.93 Å. Bi3+ is bonded to six I+0.40- atoms to form BiI6 octahedra that share corners with two equivalent RbI7 pentagonal bipyramids and a faceface with one RbI7 pentagonal bipyramid. There are a spread of Bi–I bond distances ranging from 3.07–3.13 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and four I+0.40- atoms. There are a spread of O–I bond distances ranging from 3.52–3.91 Å. There are ten inequivalent I+0.40- sites. In the first I+0.40- site, I+0.40- is bonded to six Rb1+ atoms to form IRb6 octahedra that share corners with six equivalent IRb4Bi square pyramids, a faceface with one IRb6 octahedra, and a faceface with one IRb6 pentagonal pyramid. In the second I+0.40- site, I+0.40- is bonded to six Rb1+ atoms to form distorted IRb6 octahedra that share corners with six equivalent IRb4Bi square pyramids, a faceface with one IRb6 octahedra, and a faceface with one IRb6 pentagonal pyramid. In the third I+0.40- site, I+0.40- is bonded in a 6-coordinate geometry to three Rb1+, two equivalent O2-, and one I+0.40- atom. The I–I bond length is 2.95 Å. In the fourth I+0.40- site, I+0.40- is bonded in a 6-coordinate geometry to three Rb1+, two equivalent O2-, and one I+0.40- atom. The I–I bond length is 2.96 Å. In the fifth I+0.40- site, I+0.40- is bonded to four Rb1+ and one Bi3+ atom to form distorted IRb4Bi square pyramids that share corners with two IRb6 octahedra, corners with two equivalent IRb4Bi square pyramids, an edgeedge with one IRb6 pentagonal pyramid, and a faceface with one IRb4Bi square pyramid. The corner-sharing octahedral tilt angles are 39°. In the sixth I+0.40- site, I+0.40- is bonded in a 5-coordinate geometry to four Rb1+ and one Bi3+ atom. In the seventh I+0.40- site, I+0.40- is bonded in a 7-coordinate geometry to four Rb1+, one Bi3+, and two equivalent O2- atoms. In the eighth I+0.40- site, I+0.40- is bonded in a 6-coordinate geometry to three Rb1+, one Bi3+, and two equivalent O2- atoms. In the ninth I+0.40- site, I+0.40- is bonded in a square co-planar geometry to two equivalent Rb1+ and two I+0.40- atoms. In the tenth I+0.40- site, I+0.40- is bonded to six Rb1+ atoms to form distorted IRb6 pentagonal pyramids that share edges with six equivalent IRb4Bi square pyramids and faces with two IRb6 octahedra.