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

Title: Materials Data on UP2H8C2NO8 by Materials Project

Abstract

UP2(HO4)2N(CH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four dimethylamine molecules and one UP2(HO4)2 sheet oriented in the (1, 0, 0) direction. In the UP2(HO4)2 sheet, U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded inmore » a single-bond geometry to one P5+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one U3+ 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 distorted bent 150 degrees geometry to one U3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1200002
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; UP2H8C2NO8; C-H-N-O-P-U
OSTI Identifier:
1725099
DOI:
https://doi.org/10.17188/1725099

Citation Formats

The Materials Project. Materials Data on UP2H8C2NO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1725099.
The Materials Project. Materials Data on UP2H8C2NO8 by Materials Project. United States. doi:https://doi.org/10.17188/1725099
The Materials Project. 2019. "Materials Data on UP2H8C2NO8 by Materials Project". United States. doi:https://doi.org/10.17188/1725099. https://www.osti.gov/servlets/purl/1725099. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1725099,
title = {Materials Data on UP2H8C2NO8 by Materials Project},
author = {The Materials Project},
abstractNote = {UP2(HO4)2N(CH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four dimethylamine molecules and one UP2(HO4)2 sheet oriented in the (1, 0, 0) direction. In the UP2(HO4)2 sheet, U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one U3+ 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 distorted bent 150 degrees geometry to one U3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one P5+ atom.},
doi = {10.17188/1725099},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}