U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2Bi(IO3)5 by Materials Project
Abstract
K2Bi(O3I)5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.17 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.89–3.14 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one I5+ atom. The O–I bond length is 1.89 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1202167
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K2Bi(IO3)5; Bi-I-K-O
- OSTI Identifier:
- 1664100
- DOI:
- https://doi.org/10.17188/1664100
Citation Formats
The Materials Project. Materials Data on K2Bi(IO3)5 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1664100.
The Materials Project. Materials Data on K2Bi(IO3)5 by Materials Project. United States. doi:https://doi.org/10.17188/1664100
The Materials Project. 2019.
"Materials Data on K2Bi(IO3)5 by Materials Project". United States. doi:https://doi.org/10.17188/1664100. https://www.osti.gov/servlets/purl/1664100. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1664100,
title = {Materials Data on K2Bi(IO3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Bi(O3I)5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.17 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.89–3.14 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one I5+ atom. The O–I bond length is 1.89 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.81 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.91 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.48 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.},
doi = {10.17188/1664100},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}