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Title: Materials Data on Cs2TeH6SeO10 by Materials Project

Abstract

Cs2H6TeSeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.46 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 linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. 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 shortermore » (1.01 Å) and one longer (1.67 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 1.00 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 (1.97 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. 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 bent 120 degrees geometry to two Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1215093
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; Cs2TeH6SeO10; Cs-H-O-Se-Te
OSTI Identifier:
1693063
DOI:
https://doi.org/10.17188/1693063

Citation Formats

The Materials Project. Materials Data on Cs2TeH6SeO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1693063.
The Materials Project. Materials Data on Cs2TeH6SeO10 by Materials Project. United States. doi:https://doi.org/10.17188/1693063
The Materials Project. 2020. "Materials Data on Cs2TeH6SeO10 by Materials Project". United States. doi:https://doi.org/10.17188/1693063. https://www.osti.gov/servlets/purl/1693063. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1693063,
title = {Materials Data on Cs2TeH6SeO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2H6TeSeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.46 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 linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. 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 (1.67 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 1.00 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 (1.97 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. 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 bent 120 degrees geometry to two Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom.},
doi = {10.17188/1693063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}