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

Title: Materials Data on UP2H15C5NO13 by Materials Project

Abstract

UC5P2NH15O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two UC5P2NH15O13 clusters. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. There are five inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the second C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the third C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å.more » In the fourth C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the fifth C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with three CH3O tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two CH3O tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N3- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198886
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; UP2H15C5NO13; C-H-N-O-P-U
OSTI Identifier:
1689666
DOI:
https://doi.org/10.17188/1689666

Citation Formats

The Materials Project. Materials Data on UP2H15C5NO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689666.
The Materials Project. Materials Data on UP2H15C5NO13 by Materials Project. United States. doi:https://doi.org/10.17188/1689666
The Materials Project. 2020. "Materials Data on UP2H15C5NO13 by Materials Project". United States. doi:https://doi.org/10.17188/1689666. https://www.osti.gov/servlets/purl/1689666. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1689666,
title = {Materials Data on UP2H15C5NO13 by Materials Project},
author = {The Materials Project},
abstractNote = {UC5P2NH15O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two UC5P2NH15O13 clusters. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. There are five inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the second C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the third C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the fourth C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the fifth C+0.40- site, C+0.40- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with three CH3O tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two CH3O tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N3- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one C+0.40- and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one P5+ atom.},
doi = {10.17188/1689666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}