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Title: Materials Data on UP2O7 by Materials Project

Abstract

UP2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.73 Å. In the second U4+ site, U4+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.25–2.84 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U4+ and one P5+ 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 2-coordinate geometry to one U4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two U4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two U4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-30330
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; UP2O7; O-P-U
OSTI Identifier:
1204747
DOI:
https://doi.org/10.17188/1204747

Citation Formats

The Materials Project. Materials Data on UP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204747.
The Materials Project. Materials Data on UP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1204747
The Materials Project. 2020. "Materials Data on UP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1204747. https://www.osti.gov/servlets/purl/1204747. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1204747,
title = {Materials Data on UP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {UP2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.73 Å. In the second U4+ site, U4+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.25–2.84 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U4+ and one P5+ 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 2-coordinate geometry to one U4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two U4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two U4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1204747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}