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Title: Materials Data on U2H12C2S3(NO8)2 by Materials Project

Abstract

U2S3O16(CH3)2(NH3)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ammonia molecules; four methane molecules; and one U2S3O16 sheet oriented in the (1, 0, 0) direction. In the U2S3O16 sheet, there are four 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 five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.45 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.51 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.45 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. There are six inequivalent S2- sites. In the first S2-more » site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 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 three UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. 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 is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the fifth S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the sixth 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 thirty-two 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 1-coordinate geometry to one U6+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. 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 single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. 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 bent 150 degrees geometry to one U6+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees 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 single-bond geometry to one S2- atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one S2- atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. 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 distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199632
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; U2H12C2S3(NO8)2; C-H-N-O-S-U
OSTI Identifier:
1711719
DOI:
https://doi.org/10.17188/1711719

Citation Formats

The Materials Project. Materials Data on U2H12C2S3(NO8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711719.
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The Materials Project. Materials Data on U2H12C2S3(NO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1711719
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The Materials Project. 2020. "Materials Data on U2H12C2S3(NO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1711719. https://www.osti.gov/servlets/purl/1711719. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1711719,
title = {Materials Data on U2H12C2S3(NO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {U2S3O16(CH3)2(NH3)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ammonia molecules; four methane molecules; and one U2S3O16 sheet oriented in the (1, 0, 0) direction. In the U2S3O16 sheet, there are four 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 five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.45 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.51 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.45 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 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 three UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. 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 is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the fifth S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the sixth 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 thirty-two 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 1-coordinate geometry to one U6+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. 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 single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. 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 bent 150 degrees geometry to one U6+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees 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 single-bond geometry to one S2- atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one S2- atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. 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 distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1711719},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1711719
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