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Title: Materials Data on U4S2N4O21 by Materials Project

Abstract

(U2SO10)4(N2)3(NO)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of six ammonia molecules; two nitroxyl molecules; and one U2SO10 sheet oriented in the (1, -1, 0) direction. In the U2SO10 sheet, there are eight inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. In the fourth U6+ site,more » U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. In the fifth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. In the sixth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. In the seventh U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. In the eighth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1179503
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; U4S2N4O21; N-O-S-U
OSTI Identifier:
1717247
DOI:
https://doi.org/10.17188/1717247

Citation Formats

The Materials Project. Materials Data on U4S2N4O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717247.
The Materials Project. Materials Data on U4S2N4O21 by Materials Project. United States. doi:https://doi.org/10.17188/1717247
The Materials Project. 2020. "Materials Data on U4S2N4O21 by Materials Project". United States. doi:https://doi.org/10.17188/1717247. https://www.osti.gov/servlets/purl/1717247. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717247,
title = {Materials Data on U4S2N4O21 by Materials Project},
author = {The Materials Project},
abstractNote = {(U2SO10)4(N2)3(NO)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of six ammonia molecules; two nitroxyl molecules; and one U2SO10 sheet oriented in the (1, -1, 0) direction. In the U2SO10 sheet, there are eight inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. In the fifth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. In the sixth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. In the seventh U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. In the eighth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.},
doi = {10.17188/1717247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}