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Title: Materials Data on Cs2Zr2ZnH12(OF2)6 by Materials Project

Abstract

Cs2Zr2ZnH12(OF2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to one H1+, two O2-, and five F1- atoms. The Cs–H bond length is 2.99 Å. There are one shorter (3.02 Å) and one longer (3.13 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.04–3.43 Å. Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.21 Å. Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 1.79 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.36 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.05 Å. The H–F bond length is 1.42 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å.more » In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth 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 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-697946
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; Cs2Zr2ZnH12(OF2)6; Cs-F-H-O-Zn-Zr
OSTI Identifier:
1285262
DOI:
10.17188/1285262

Citation Formats

The Materials Project. Materials Data on Cs2Zr2ZnH12(OF2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285262.
The Materials Project. Materials Data on Cs2Zr2ZnH12(OF2)6 by Materials Project. United States. doi:10.17188/1285262.
The Materials Project. 2020. "Materials Data on Cs2Zr2ZnH12(OF2)6 by Materials Project". United States. doi:10.17188/1285262. https://www.osti.gov/servlets/purl/1285262. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1285262,
title = {Materials Data on Cs2Zr2ZnH12(OF2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Zr2ZnH12(OF2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to one H1+, two O2-, and five F1- atoms. The Cs–H bond length is 2.99 Å. There are one shorter (3.02 Å) and one longer (3.13 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.04–3.43 Å. Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.21 Å. Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 1.79 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.36 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.05 Å. The H–F bond length is 1.42 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth 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 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one H1+ atom.},
doi = {10.17188/1285262},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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