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Title: Materials Data on KU2H5C4O15 by Materials Project

Abstract

KU2C4H5O15 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.33 Å. U4+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. There are two inequivalent C4+ sites. In the first 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. 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. There are three 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. Themore » H–O bond length is 1.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U4+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554037
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; KU2H5C4O15; C-H-K-O-U
OSTI Identifier:
1267704
DOI:
10.17188/1267704

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KU2H5C4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267704.
Persson, Kristin, & Project, Materials. Materials Data on KU2H5C4O15 by Materials Project. United States. doi:10.17188/1267704.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KU2H5C4O15 by Materials Project". United States. doi:10.17188/1267704. https://www.osti.gov/servlets/purl/1267704. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1267704,
title = {Materials Data on KU2H5C4O15 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KU2C4H5O15 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.33 Å. U4+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. There are two inequivalent C4+ sites. In the first 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. 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. There are three 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U4+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U4+ atom.},
doi = {10.17188/1267704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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