Materials Data on UH5(SeO5)2 by Materials Project
Abstract
(UH2(SeO5)2)2(H2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one UH2(SeO5)2 framework. In the UH2(SeO5)2 framework, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are two shorter (1.79 Å) and four longer (2.37 Å) U–O bond lengths. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Se–O bond distances ranging from 1.64–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1208989
- 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; UH5(SeO5)2; H-O-Se-U
- OSTI Identifier:
- 1731244
- DOI:
- https://doi.org/10.17188/1731244
Citation Formats
The Materials Project. Materials Data on UH5(SeO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1731244.
The Materials Project. Materials Data on UH5(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731244
The Materials Project. 2020.
"Materials Data on UH5(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731244. https://www.osti.gov/servlets/purl/1731244. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1731244,
title = {Materials Data on UH5(SeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(UH2(SeO5)2)2(H2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one UH2(SeO5)2 framework. In the UH2(SeO5)2 framework, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are two shorter (1.79 Å) and four longer (2.37 Å) U–O bond lengths. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Se–O bond distances ranging from 1.64–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom.},
doi = {10.17188/1731244},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}