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Title: Materials Data on UP2H2CO9 by Materials Project

Abstract

UP2O9CH2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four methane molecules and one UP2O9 framework. In the UP2O9 framework, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.42 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 are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifthmore » O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1199367
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; UP2H2CO9; C-H-O-P-U
OSTI Identifier:
1672212
DOI:
10.17188/1672212

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on UP2H2CO9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672212.
Persson, Kristin, & Project, Materials. Materials Data on UP2H2CO9 by Materials Project. United States. doi:10.17188/1672212.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on UP2H2CO9 by Materials Project". United States. doi:10.17188/1672212. https://www.osti.gov/servlets/purl/1672212. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672212,
title = {Materials Data on UP2H2CO9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {UP2O9CH2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four methane molecules and one UP2O9 framework. In the UP2O9 framework, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.42 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 are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ atom.},
doi = {10.17188/1672212},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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