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Title: Materials Data on Cs2ZnH12(SeO7)2 by Materials Project

Abstract

Cs2ZnH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (3.22 Å) and one longer (3.39 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.12–3.47 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.17 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to onemore » O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom.« less

Publication Date:
Other Number(s):
mp-779742
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; Cs2ZnH12(SeO7)2; Cs-H-O-Se-Zn
OSTI Identifier:
1306477
DOI:
10.17188/1306477

Citation Formats

The Materials Project. Materials Data on Cs2ZnH12(SeO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306477.
The Materials Project. Materials Data on Cs2ZnH12(SeO7)2 by Materials Project. United States. doi:10.17188/1306477.
The Materials Project. 2020. "Materials Data on Cs2ZnH12(SeO7)2 by Materials Project". United States. doi:10.17188/1306477. https://www.osti.gov/servlets/purl/1306477. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1306477,
title = {Materials Data on Cs2ZnH12(SeO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2ZnH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (3.22 Å) and one longer (3.39 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.12–3.47 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.17 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom.},
doi = {10.17188/1306477},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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