Materials Data on K3Bi2I9 by Materials Project

K3Bi2I9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of K–I bond distances ranging from 3.54–4.00 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.59–4.08 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.59–4.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.32 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.32 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Bi3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two K1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Bi3+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two K1+ and one Bi3+ atom.