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Title: Materials Data on Ba2Na2U(S2O)2 by Materials Project

Abstract

Na2Ba2U(S2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Na–S bond distances ranging from 2.83–3.30 Å. The Na–O bond length is 2.43 Å. Ba2+ is bonded to five S2- and two equivalent O2- atoms to form distorted BaS5O2 pentagonal bipyramids that share a cornercorner with one US4O2 octahedra, corners with two equivalent BaS5O2 pentagonal bipyramids, edges with three equivalent US4O2 octahedra, and edges with four equivalent BaS5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ba–S bond distances ranging from 3.20–3.25 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Ba–O bond lengths. U6+ is bonded to four S2- and two equivalent O2- atoms to form distorted US4O2 octahedra that share corners with two equivalent BaS5O2 pentagonal bipyramids and edges with six equivalent BaS5O2 pentagonal bipyramids. There are two shorter (2.67 Å) and two longer (2.68 Å) U–S bond lengths. Both U–O bond lengths are 1.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+,more » three equivalent Ba2+, and one U6+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Ba2+, and one U6+ atom. O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ba2+, and one U6+ atom.« less

Publication Date:
Other Number(s):
mp-1102325
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; Ba2Na2U(S2O)2; Ba-Na-O-S-U
OSTI Identifier:
1676804
DOI:
https://doi.org/10.17188/1676804

Citation Formats

The Materials Project. Materials Data on Ba2Na2U(S2O)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1676804.
The Materials Project. Materials Data on Ba2Na2U(S2O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1676804
The Materials Project. 2018. "Materials Data on Ba2Na2U(S2O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1676804. https://www.osti.gov/servlets/purl/1676804. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1676804,
title = {Materials Data on Ba2Na2U(S2O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Ba2U(S2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Na–S bond distances ranging from 2.83–3.30 Å. The Na–O bond length is 2.43 Å. Ba2+ is bonded to five S2- and two equivalent O2- atoms to form distorted BaS5O2 pentagonal bipyramids that share a cornercorner with one US4O2 octahedra, corners with two equivalent BaS5O2 pentagonal bipyramids, edges with three equivalent US4O2 octahedra, and edges with four equivalent BaS5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ba–S bond distances ranging from 3.20–3.25 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Ba–O bond lengths. U6+ is bonded to four S2- and two equivalent O2- atoms to form distorted US4O2 octahedra that share corners with two equivalent BaS5O2 pentagonal bipyramids and edges with six equivalent BaS5O2 pentagonal bipyramids. There are two shorter (2.67 Å) and two longer (2.68 Å) U–S bond lengths. Both U–O bond lengths are 1.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+, three equivalent Ba2+, and one U6+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Ba2+, and one U6+ atom. O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ba2+, and one U6+ atom.},
doi = {10.17188/1676804},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}