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 »
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1287298
- Report Number(s):
- mp-721047
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; CaH8(ClO2)2; Ca-Cl-H-O
Citation Formats
The Materials Project. Materials Data on CaH8(ClO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287298.
The Materials Project. Materials Data on CaH8(ClO2)2 by Materials Project. United States. https://doi.org/10.17188/1287298
The Materials Project. 2020.
"Materials Data on CaH8(ClO2)2 by Materials Project". United States. https://doi.org/10.17188/1287298. https://www.osti.gov/servlets/purl/1287298.
@article{osti_1287298,
title = {Materials Data on CaH8(ClO2)2 by Materials Project},
author = {The Materials Project},
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},
url = {https://www.osti.gov/biblio/1287298},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}