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Title: Materials Data on CaH8(ClO2)2 by Materials Project

Abstract

CaH8(O2Cl)2 is beta Polonium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CaH8(O2Cl)2 clusters. Ca2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Ca–O bond lengths. Both Ca–Cl bond lengths are 2.80 Å. There are four 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 0.99 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 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ andmore » two H1+ atoms. Cl1- is bonded in a single-bond geometry to one Ca2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-24384
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; CaH8(ClO2)2; Ca-Cl-H-O
OSTI Identifier:
1200067
DOI:
https://doi.org/10.17188/1200067

Citation Formats

The Materials Project. Materials Data on CaH8(ClO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200067.
The Materials Project. Materials Data on CaH8(ClO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200067
The Materials Project. 2020. "Materials Data on CaH8(ClO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200067. https://www.osti.gov/servlets/purl/1200067. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1200067,
title = {Materials Data on CaH8(ClO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaH8(O2Cl)2 is beta Polonium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CaH8(O2Cl)2 clusters. Ca2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Ca–O bond lengths. Both Ca–Cl bond lengths are 2.80 Å. There are four 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 0.99 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 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a single-bond geometry to one Ca2+ atom.},
doi = {10.17188/1200067},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}