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Title: Materials Data on NaUH9(SeO6)2 by Materials Project

Abstract

NaUH9(SeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaUH9(SeO6)2 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. There are nine 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 1.01 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. In the third 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 fourth 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 fifthmore » 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two 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 1.71–1.75 Å. In the second 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 1.71–1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1198290
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaUH9(SeO6)2; H-Na-O-Se-U
OSTI Identifier:
1664007
DOI:
https://doi.org/10.17188/1664007

Citation Formats

The Materials Project. Materials Data on NaUH9(SeO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664007.
The Materials Project. Materials Data on NaUH9(SeO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1664007
The Materials Project. 2020. "Materials Data on NaUH9(SeO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1664007. https://www.osti.gov/servlets/purl/1664007. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1664007,
title = {Materials Data on NaUH9(SeO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaUH9(SeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaUH9(SeO6)2 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. There are nine 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 1.01 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. In the third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two 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 1.71–1.75 Å. In the second 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 1.71–1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.},
doi = {10.17188/1664007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}