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Title: Materials Data on UAgIO6 by Materials Project

Abstract

UAgO6I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.48 Å. In the second U6+ site, U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.62 Å. In the third U6+ site, U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.51 Å. In the fourth U6+ site, U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.84–2.66 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.86 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.46–2.80 Å. In the third Ag1+more » site, Ag1+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.53 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one I5+ atom. The O–I bond length is 2.00 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+ and one I5+ atom. The O–I bond length is 1.99 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two equivalent Ag1+ atoms. 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 3-coordinate geometry to one U6+, one Ag1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+, one Ag1+, and one I5+ atom. The O–I bond length is 2.00 Å. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the thirteenth O2- site, O2- is bonded to three Ag1+ and one I5+ atom to form distorted corner-sharing OAg3I tetrahedra. The O–I bond length is 1.85 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two U6+, one Ag1+, and one I5+ atom. The O–I bond length is 2.00 Å. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one I5+ atom. The O–I bond length is 1.89 Å. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three Ag1+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and three Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three Ag1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one I5+ atom. The O–I bond length is 1.87 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-559573
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; UAgIO6; Ag-I-O-U
OSTI Identifier:
1270927
DOI:
https://doi.org/10.17188/1270927

Citation Formats

The Materials Project. Materials Data on UAgIO6 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1270927.
The Materials Project. Materials Data on UAgIO6 by Materials Project. United States. doi:https://doi.org/10.17188/1270927
The Materials Project. 2014. "Materials Data on UAgIO6 by Materials Project". United States. doi:https://doi.org/10.17188/1270927. https://www.osti.gov/servlets/purl/1270927. Pub date:Sun Dec 21 00:00:00 EST 2014
@article{osti_1270927,
title = {Materials Data on UAgIO6 by Materials Project},
author = {The Materials Project},
abstractNote = {UAgO6I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.48 Å. In the second U6+ site, U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.62 Å. In the third U6+ site, U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.51 Å. In the fourth U6+ site, U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.84–2.66 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.86 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.46–2.80 Å. In the third Ag1+ site, Ag1+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.53 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one I5+ atom. The O–I bond length is 2.00 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+ and one I5+ atom. The O–I bond length is 1.99 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two equivalent Ag1+ atoms. 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 3-coordinate geometry to one U6+, one Ag1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+, one Ag1+, and one I5+ atom. The O–I bond length is 2.00 Å. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the thirteenth O2- site, O2- is bonded to three Ag1+ and one I5+ atom to form distorted corner-sharing OAg3I tetrahedra. The O–I bond length is 1.85 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two U6+, one Ag1+, and one I5+ atom. The O–I bond length is 2.00 Å. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one I5+ atom. The O–I bond length is 1.89 Å. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three Ag1+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and three Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three Ag1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one I5+ atom. The O–I bond length is 1.87 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1270927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {12}
}