Materials Data on Rb3Bi2I9 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1204325· OSTI ID:1204325

Rb3Bi2I9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.20 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.74–4.27 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.16 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.76–4.20 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.18 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Bi–I bond distances ranging from 2.99–3.30 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Bi–I bond distances ranging from 2.98–3.32 Å. In the third Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Bi–I bond distances ranging from 2.98–3.31 Å. In the fourth Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Bi–I bond distances ranging from 2.98–3.28 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the second I1- site, I1- is bonded to three Rb1+ and two Bi3+ atoms to form distorted IRb3Bi2 trigonal bipyramids that share corners with two equivalent IRb2Bi2 trigonal pyramids, an edgeedge with one IRb2Bi2 tetrahedra, and edges with two equivalent IRb3Bi2 trigonal bipyramids. In the third I1- site, I1- is bonded to two Rb1+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing IRb2Bi2 tetrahedra. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the tenth I1- site, I1- is bonded to two Rb1+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing IRb2Bi2 trigonal pyramids. In the eleventh I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the thirteenth I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifteenth I1- site, I1- is bonded to three Rb1+ and two Bi3+ atoms to form distorted IRb3Bi2 trigonal bipyramids that share corners with two equivalent IRb2Bi2 tetrahedra, edges with two equivalent IRb3Bi2 trigonal bipyramids, and an edgeedge with one IRb2Bi2 trigonal pyramid. In the sixteenth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the eighteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1204325
• Report Number(s): mp-29895
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-I-Rb
Rb3Bi2I9
crystal structure