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Title: Materials Data on UP2H6O7 by Materials Project

Abstract

UP2H6O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four PH2O2 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.53 Å. In the second P5+ site, P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.85 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third Hmore » site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a single-bond geometry to one P5+ atom. In the fifth H site, H is bonded in a single-bond geometry to one P5+ atom. In the sixth H site, H is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (2.03 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one H 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 bent 150 degrees geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one U4+ and two H atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one U4+, one P5+, and one H atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-703352
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; UP2H6O7; H-O-P-U
OSTI Identifier:
1285620
DOI:
https://doi.org/10.17188/1285620

Citation Formats

The Materials Project. Materials Data on UP2H6O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285620.
The Materials Project. Materials Data on UP2H6O7 by Materials Project. United States. doi:https://doi.org/10.17188/1285620
The Materials Project. 2020. "Materials Data on UP2H6O7 by Materials Project". United States. doi:https://doi.org/10.17188/1285620. https://www.osti.gov/servlets/purl/1285620. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285620,
title = {Materials Data on UP2H6O7 by Materials Project},
author = {The Materials Project},
abstractNote = {UP2H6O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four PH2O2 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.53 Å. In the second P5+ site, P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.85 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a single-bond geometry to one P5+ atom. In the fifth H site, H is bonded in a single-bond geometry to one P5+ atom. In the sixth H site, H is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (2.03 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one H 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 bent 150 degrees geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one U4+ and two H atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one U4+, one P5+, and one H atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom.},
doi = {10.17188/1285620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}