U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K5TbH8(CO2)8 by Materials Project
Abstract
K5TbH8(CO2)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.05 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.31 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.28 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.38–2.43 Å. There are four 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 1.12 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. 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 1.11more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1198963
- 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; K5TbH8(CO2)8; C-H-K-O-Tb
- OSTI Identifier:
- 1727135
- DOI:
- https://doi.org/10.17188/1727135
Citation Formats
The Materials Project. Materials Data on K5TbH8(CO2)8 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1727135.
The Materials Project. Materials Data on K5TbH8(CO2)8 by Materials Project. United States. doi:https://doi.org/10.17188/1727135
The Materials Project. 2019.
"Materials Data on K5TbH8(CO2)8 by Materials Project". United States. doi:https://doi.org/10.17188/1727135. https://www.osti.gov/servlets/purl/1727135. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1727135,
title = {Materials Data on K5TbH8(CO2)8 by Materials Project},
author = {The Materials Project},
abstractNote = {K5TbH8(CO2)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.05 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.31 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.28 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.38–2.43 Å. There are four 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 1.12 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. 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 1.11 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 O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth 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. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Tb3+, and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Tb3+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Tb3+, and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Tb3+, and one C2+ atom.},
doi = {10.17188/1727135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}