DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on U3Cu2H10(CO10)2 by Materials Project

Abstract

U3Cu2H10(CO10)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one U3Cu2H10(CO10)2 sheet oriented in the (0, -1, 1) direction. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to eight O2- atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.87–2.58 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent CuO6 octahedra, edges with two equivalent UO8 hexagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of U–O bond distances ranging from 1.83–2.47 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.69 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. There are five inequivalent H1+ sites. In the first H1+ site,more » H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, two equivalent Cu2+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-705486
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; U3Cu2H10(CO10)2; C-Cu-H-O-U
OSTI Identifier:
1285970
DOI:
https://doi.org/10.17188/1285970

Citation Formats

The Materials Project. Materials Data on U3Cu2H10(CO10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285970.
The Materials Project. Materials Data on U3Cu2H10(CO10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285970
The Materials Project. 2020. "Materials Data on U3Cu2H10(CO10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285970. https://www.osti.gov/servlets/purl/1285970. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1285970,
title = {Materials Data on U3Cu2H10(CO10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {U3Cu2H10(CO10)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one U3Cu2H10(CO10)2 sheet oriented in the (0, -1, 1) direction. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to eight O2- atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.87–2.58 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent CuO6 octahedra, edges with two equivalent UO8 hexagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of U–O bond distances ranging from 1.83–2.47 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.69 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. There are five 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, two equivalent Cu2+, and one H1+ atom.},
doi = {10.17188/1285970},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}