Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Cs4AsH5Se3O16 by Materials Project

Abstract

Cs4AsH5Se3O16 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.36 Å. There are a spread of Cs–O bond distances ranging from 3.03–3.78 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.21 Å. In the third 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 3.12–3.59 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.25 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.51 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. Theremore » is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.80 Å. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.79 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one As5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one As5+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197340
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; Cs4AsH5Se3O16; As-Cs-H-O-Se
OSTI Identifier:
1652917
DOI:
https://doi.org/10.17188/1652917

Citation Formats

The Materials Project. Materials Data on Cs4AsH5Se3O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652917.
Copy to clipboard
The Materials Project. Materials Data on Cs4AsH5Se3O16 by Materials Project. United States. doi:https://doi.org/10.17188/1652917
Copy to clipboard
The Materials Project. 2020. "Materials Data on Cs4AsH5Se3O16 by Materials Project". United States. doi:https://doi.org/10.17188/1652917. https://www.osti.gov/servlets/purl/1652917. Pub date:Thu Apr 30 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1652917,
title = {Materials Data on Cs4AsH5Se3O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4AsH5Se3O16 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.36 Å. There are a spread of Cs–O bond distances ranging from 3.03–3.78 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.21 Å. In the third 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 3.12–3.59 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.25 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.51 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.80 Å. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.79 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one As5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one As5+, and one H1+ atom.},
doi = {10.17188/1652917},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1652917
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: