DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K2UC2SeSNO8 by Materials Project

Abstract

K2UC2NSeSO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.37 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent S2- and five O2- atoms. There are one shorter (3.29 Å) and one longer (3.35 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.64–3.20 Å. U5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.51 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.61 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N5+ is bonded in a single-bond geometry to one C4+ atom. Se2- ismore » bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one U5+, and one Se2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U5+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one U5+, and one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U5+, and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212071
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; K2UC2SeSNO8; C-K-N-O-S-Se-U
OSTI Identifier:
1722001
DOI:
https://doi.org/10.17188/1722001

Citation Formats

The Materials Project. Materials Data on K2UC2SeSNO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1722001.
The Materials Project. Materials Data on K2UC2SeSNO8 by Materials Project. United States. doi:https://doi.org/10.17188/1722001
The Materials Project. 2019. "Materials Data on K2UC2SeSNO8 by Materials Project". United States. doi:https://doi.org/10.17188/1722001. https://www.osti.gov/servlets/purl/1722001. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1722001,
title = {Materials Data on K2UC2SeSNO8 by Materials Project},
author = {The Materials Project},
abstractNote = {K2UC2NSeSO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.37 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent S2- and five O2- atoms. There are one shorter (3.29 Å) and one longer (3.35 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.64–3.20 Å. U5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.51 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.61 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N5+ is bonded in a single-bond geometry to one C4+ atom. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one U5+, and one Se2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U5+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one U5+, and one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U5+, and one C4+ atom.},
doi = {10.17188/1722001},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}