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Title: Materials Data on KRbCuH12(SeO7)2 by Materials Project

Abstract

RbKCuH12(SeO7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.10 Å. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.36 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.33 Å. There are twelve 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fifth H1+ site, H1+ ismore » bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth 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 seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one H1+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one H1+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one H1+, and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one H1+, and one Se6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1225031
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; KRbCuH12(SeO7)2; Cu-H-K-O-Rb-Se
OSTI Identifier:
1672324
DOI:
https://doi.org/10.17188/1672324

Citation Formats

The Materials Project. Materials Data on KRbCuH12(SeO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672324.
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The Materials Project. Materials Data on KRbCuH12(SeO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1672324
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The Materials Project. 2020. "Materials Data on KRbCuH12(SeO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1672324. https://www.osti.gov/servlets/purl/1672324. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1672324,
title = {Materials Data on KRbCuH12(SeO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbKCuH12(SeO7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.10 Å. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.36 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.33 Å. There are twelve 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one H1+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one H1+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one H1+, and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one H1+, and one Se6+ atom.},
doi = {10.17188/1672324},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1672324
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