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Title: Materials Data on U2P2H2CO14 by Materials Project

Abstract

(UPO6)2CH2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four methane molecules; and one UPO6 sheet oriented in the (1, 0, 0) direction. In the UPO6 sheet, there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. In the second U6+ site, U6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in amore » single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ 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 bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198873
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; U2P2H2CO14; C-H-O-P-U
OSTI Identifier:
1746451
DOI:
https://doi.org/10.17188/1746451

Citation Formats

The Materials Project. Materials Data on U2P2H2CO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746451.
The Materials Project. Materials Data on U2P2H2CO14 by Materials Project. United States. doi:https://doi.org/10.17188/1746451
The Materials Project. 2020. "Materials Data on U2P2H2CO14 by Materials Project". United States. doi:https://doi.org/10.17188/1746451. https://www.osti.gov/servlets/purl/1746451. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1746451,
title = {Materials Data on U2P2H2CO14 by Materials Project},
author = {The Materials Project},
abstractNote = {(UPO6)2CH2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four methane molecules; and one UPO6 sheet oriented in the (1, 0, 0) direction. In the UPO6 sheet, there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. In the second U6+ site, U6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ 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 bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.},
doi = {10.17188/1746451},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}