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Title: Materials Data on Rb2TeH6SeO10 by Materials Project

Abstract

Rb2H6TeSeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.40 Å. There are six 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 0.99 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth 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 fifth 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)more » H–O bond length. In the sixth 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 two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one H1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom.« less

Publication Date:
Other Number(s):
mp-1179820
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; Rb2TeH6SeO10; H-O-Rb-Se-Te
OSTI Identifier:
1747155
DOI:
https://doi.org/10.17188/1747155

Citation Formats

The Materials Project. Materials Data on Rb2TeH6SeO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747155.
The Materials Project. Materials Data on Rb2TeH6SeO10 by Materials Project. United States. doi:https://doi.org/10.17188/1747155
The Materials Project. 2020. "Materials Data on Rb2TeH6SeO10 by Materials Project". United States. doi:https://doi.org/10.17188/1747155. https://www.osti.gov/servlets/purl/1747155. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1747155,
title = {Materials Data on Rb2TeH6SeO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2H6TeSeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.40 Å. There are six 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 0.99 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth 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 fifth 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 sixth 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 two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one H1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom.},
doi = {10.17188/1747155},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}