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Title: Materials Data on UAgP2H2CO8 by Materials Project

Abstract

UAgCP2H2O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–3.00 Å. C3- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. Both C–P bond lengths are 1.82 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C3- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and a cornercorner with one PCO3 tetrahedra. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to one C3- 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 is two shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. Inmore » the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ag1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1195059
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; UAgP2H2CO8; Ag-C-H-O-P-U
OSTI Identifier:
1667092
DOI:
https://doi.org/10.17188/1667092

Citation Formats

The Materials Project. Materials Data on UAgP2H2CO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1667092.
The Materials Project. Materials Data on UAgP2H2CO8 by Materials Project. United States. doi:https://doi.org/10.17188/1667092
The Materials Project. 2019. "Materials Data on UAgP2H2CO8 by Materials Project". United States. doi:https://doi.org/10.17188/1667092. https://www.osti.gov/servlets/purl/1667092. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1667092,
title = {Materials Data on UAgP2H2CO8 by Materials Project},
author = {The Materials Project},
abstractNote = {UAgCP2H2O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–3.00 Å. C3- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. Both C–P bond lengths are 1.82 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C3- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and a cornercorner with one PCO3 tetrahedra. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to one C3- 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 is two shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ag1+ and one P5+ atom.},
doi = {10.17188/1667092},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}