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Title: Materials Data on USe2O7 by Materials Project

Abstract

UO2Se2O5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two UO2Se2O5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.56 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.54 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.85 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanarmore » geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28299
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; USe2O7; O-Se-U
OSTI Identifier:
1202427
DOI:
https://doi.org/10.17188/1202427

Citation Formats

The Materials Project. Materials Data on USe2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202427.
The Materials Project. Materials Data on USe2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1202427
The Materials Project. 2020. "Materials Data on USe2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1202427. https://www.osti.gov/servlets/purl/1202427. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1202427,
title = {Materials Data on USe2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {UO2Se2O5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two UO2Se2O5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.56 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.54 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.85 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.},
doi = {10.17188/1202427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}