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Title: Materials Data on CsKTeH6SO10 by Materials Project

Abstract

CsKSO4Te(OH)6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.38 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.44 Å. There are two inequivalent K1+ sites. In the first 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 2.74–3.13 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 2.74–3.04 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore » 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted 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 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 1.00 Å. In the eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 (1.96 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one K1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one K1+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom.« less

Publication Date:
Other Number(s):
mp-559375
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; CsKTeH6SO10; Cs-H-K-O-S-Te
OSTI Identifier:
1270829
DOI:
https://doi.org/10.17188/1270829

Citation Formats

The Materials Project. Materials Data on CsKTeH6SO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270829.
The Materials Project. Materials Data on CsKTeH6SO10 by Materials Project. United States. doi:https://doi.org/10.17188/1270829
The Materials Project. 2020. "Materials Data on CsKTeH6SO10 by Materials Project". United States. doi:https://doi.org/10.17188/1270829. https://www.osti.gov/servlets/purl/1270829. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270829,
title = {Materials Data on CsKTeH6SO10 by Materials Project},
author = {The Materials Project},
abstractNote = {CsKSO4Te(OH)6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.38 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.44 Å. There are two inequivalent K1+ sites. In the first 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 2.74–3.13 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 2.74–3.04 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted 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 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 1.00 Å. In the eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 (1.96 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one K1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one H1+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one H1+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one K1+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom.},
doi = {10.17188/1270829},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}