Materials Data on K3Bi2I9 by Materials Project

Dataset · Mon Oct 29 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1680345· OSTI ID:1680345

K3Bi2I9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.63–4.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.62–4.16 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.58–4.22 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.63–4.12 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.60–4.16 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.64–4.13 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 35–37°. There are a spread of Bi–I bond distances ranging from 2.98–3.28 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 35–37°. There are a spread of Bi–I bond distances ranging from 2.96–3.29 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 35–37°. There are a spread of Bi–I bond distances ranging from 2.97–3.29 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 35–37°. There are a spread of Bi–I bond distances ranging from 2.98–3.27 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Bi3+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to two K1+ and two Bi3+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the tenth I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to two K1+ and two Bi3+ atoms. In the eleventh I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Bi3+ atoms. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the thirteenth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Bi3+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the fifteenth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Bi3+ atoms. In the sixteenth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Bi3+ atom. In the seventeenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Bi3+ atom. In the eighteenth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ 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: 1680345
• Report Number(s): mp-1120776
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-I-K
K3Bi2I9
crystal structure