U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KLuH8(CO3)4 by Materials Project
Abstract
KLuH8(CO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.88 Å) and four longer (2.89 Å) K–O bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.38 Å) Lu–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Lu3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one C3+ atom. In the third O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1197326
- 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; KLuH8(CO3)4; C-H-K-Lu-O
- OSTI Identifier:
- 1717221
- DOI:
- https://doi.org/10.17188/1717221
Citation Formats
The Materials Project. Materials Data on KLuH8(CO3)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1717221.
The Materials Project. Materials Data on KLuH8(CO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1717221
The Materials Project. 2019.
"Materials Data on KLuH8(CO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1717221. https://www.osti.gov/servlets/purl/1717221. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1717221,
title = {Materials Data on KLuH8(CO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KLuH8(CO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.88 Å) and four longer (2.89 Å) K–O bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.38 Å) Lu–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Lu3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.},
doi = {10.17188/1717221},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}