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Title: Materials Data on UP2H10CO11 by Materials Project

Abstract

UCP2H10O11 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two UCP2H10O11 ribbons oriented in the (0, 1, 0) direction. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. C4- is bonded in a distorted tetrahedral geometry to two equivalent P5+ and two H1+ atoms. Both C–P bond lengths are 1.81 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and a cornercorner with one PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In themore » fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one U6+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203862
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; UP2H10CO11; C-H-O-P-U
OSTI Identifier:
1681262
DOI:
https://doi.org/10.17188/1681262

Citation Formats

The Materials Project. Materials Data on UP2H10CO11 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681262.
The Materials Project. Materials Data on UP2H10CO11 by Materials Project. United States. doi:https://doi.org/10.17188/1681262
The Materials Project. 2019. "Materials Data on UP2H10CO11 by Materials Project". United States. doi:https://doi.org/10.17188/1681262. https://www.osti.gov/servlets/purl/1681262. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1681262,
title = {Materials Data on UP2H10CO11 by Materials Project},
author = {The Materials Project},
abstractNote = {UCP2H10O11 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two UCP2H10O11 ribbons oriented in the (0, 1, 0) direction. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. C4- is bonded in a distorted tetrahedral geometry to two equivalent P5+ and two H1+ atoms. Both C–P bond lengths are 1.81 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and a cornercorner with one PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one U6+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.},
doi = {10.17188/1681262},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}