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Title: Materials Data on U2H18C4Se3N2O17 by Materials Project

Abstract

U2H2Se3O17((CH3)2NH2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two U2H2Se3O17 sheets oriented in the (0, 0, 1) direction. In each U2H2Se3O17 sheet, there are two 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 SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread ofmore » Se–O bond distances ranging from 1.65–1.69 Å. In the second Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. In the third Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one U6+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Se2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Se2- 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 single-bond geometry to one U6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195410
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; U2H18C4Se3N2O17; C-H-N-O-Se-U
OSTI Identifier:
1731326
DOI:
https://doi.org/10.17188/1731326

Citation Formats

The Materials Project. Materials Data on U2H18C4Se3N2O17 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731326.
The Materials Project. Materials Data on U2H18C4Se3N2O17 by Materials Project. United States. doi:https://doi.org/10.17188/1731326
The Materials Project. 2019. "Materials Data on U2H18C4Se3N2O17 by Materials Project". United States. doi:https://doi.org/10.17188/1731326. https://www.osti.gov/servlets/purl/1731326. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731326,
title = {Materials Data on U2H18C4Se3N2O17 by Materials Project},
author = {The Materials Project},
abstractNote = {U2H2Se3O17((CH3)2NH2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two U2H2Se3O17 sheets oriented in the (0, 0, 1) direction. In each U2H2Se3O17 sheet, there are two 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 SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. In the second Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. In the third Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one U6+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Se2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Se2- 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 single-bond geometry to one U6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom.},
doi = {10.17188/1731326},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}