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Title: Materials Data on K2UP2(H2O5)2 by Materials Project

Abstract

K2UP2(H2O5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.97 Å. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances rangingmore » from 1.53–1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third 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 fourth 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one U4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-722535
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; K2UP2(H2O5)2; H-K-O-P-U
OSTI Identifier:
1287486
DOI:
10.17188/1287486

Citation Formats

The Materials Project. Materials Data on K2UP2(H2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287486.
The Materials Project. Materials Data on K2UP2(H2O5)2 by Materials Project. United States. doi:10.17188/1287486.
The Materials Project. 2020. "Materials Data on K2UP2(H2O5)2 by Materials Project". United States. doi:10.17188/1287486. https://www.osti.gov/servlets/purl/1287486. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1287486,
title = {Materials Data on K2UP2(H2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2UP2(H2O5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.97 Å. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third 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 fourth 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one U4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom.},
doi = {10.17188/1287486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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