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

Abstract

CaH8(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O2Cl)2 ribbon oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.02 Å. There are one shorter (2.91 Å) and two longer (2.92 Å) Ca–Cl bond lengths. There are eight 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh 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 eighth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent 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. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721047
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; CaH8(ClO2)2; Ca-Cl-H-O
OSTI Identifier:
1287298
DOI:
10.17188/1287298

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaH8(ClO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287298.
Persson, Kristin, & Project, Materials. Materials Data on CaH8(ClO2)2 by Materials Project. United States. doi:10.17188/1287298.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaH8(ClO2)2 by Materials Project". United States. doi:10.17188/1287298. https://www.osti.gov/servlets/purl/1287298. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1287298,
title = {Materials Data on CaH8(ClO2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaH8(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O2Cl)2 ribbon oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.02 Å. There are one shorter (2.91 Å) and two longer (2.92 Å) Ca–Cl bond lengths. There are eight 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. In the seventh 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 eighth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent 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. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ atoms.},
doi = {10.17188/1287298},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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