U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2BiH5(CO2)5 by Materials Project
Abstract
K2BiH5(CO2)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.12 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.51–2.74 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+more »
- Publication Date:
- Other Number(s):
- mp-698494
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Bi-C-H-K-O; K2BiH5(CO2)5; crystal structure
- OSTI Identifier:
- 1285363
- DOI:
- https://doi.org/10.17188/1285363
Citation Formats
Materials Data on K2BiH5(CO2)5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285363.
Materials Data on K2BiH5(CO2)5 by Materials Project. United States. doi:https://doi.org/10.17188/1285363
2020.
"Materials Data on K2BiH5(CO2)5 by Materials Project". United States. doi:https://doi.org/10.17188/1285363. https://www.osti.gov/servlets/purl/1285363. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285363,
title = {Materials Data on K2BiH5(CO2)5 by Materials Project},
abstractNote = {K2BiH5(CO2)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.12 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.51–2.74 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one C2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one C2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one C2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one C2+, and one Bi3+ atom.},
doi = {10.17188/1285363},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}