U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ThH8(CO3)4 by Materials Project
Abstract
ThH8(CO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.45–2.56 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. 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 O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1204724
- 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; ThH8(CO3)4; C-H-O-Th
- OSTI Identifier:
- 1662455
- DOI:
- https://doi.org/10.17188/1662455
Citation Formats
The Materials Project. Materials Data on ThH8(CO3)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1662455.
The Materials Project. Materials Data on ThH8(CO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1662455
The Materials Project. 2019.
"Materials Data on ThH8(CO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1662455. https://www.osti.gov/servlets/purl/1662455. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662455,
title = {Materials Data on ThH8(CO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {ThH8(CO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.45–2.56 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. 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 O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom.},
doi = {10.17188/1662455},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}