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DOE OSTI · 1704697

Materials Data on Rb3Bi2I9 by Materials Project

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Abstract

Rb3Bi2I9 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 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.81–4.40 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.74–4.43 Å. There are two 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 20–37°. There are a spread of Bi–I bond distances ranging from 2.98–3.31 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 20–37°. There are a spread of Bi–I bond distances ranging from 2.97–3.32 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the sixth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Bi3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and two Bi3+ atoms. 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 3-coordinate geometry to three Rb1+ and one Bi3+ atom.

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36 MATERIALS SCIENCEBi-I-Rbcrystal structureRb3Bi2I9

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2020-04-30. Materials Data on Rb3Bi2I9 by Materials Project. https://doi.org/10.17188/1704697

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