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Title: Materials Data on CaH4(ClO)2 by Materials Project

Abstract

CaH4(OCl)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaH4(OCl)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form corner-sharing CaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Ca–O bond lengths are 2.34 Å. All Ca–Cl bond lengths are 2.79 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.

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:
1284965
Report Number(s):
mp-696166
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; CaH4(ClO)2; Ca-Cl-H-O

Citation Formats

The Materials Project. Materials Data on CaH4(ClO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284965.
The Materials Project. Materials Data on CaH4(ClO)2 by Materials Project. United States. https://doi.org/10.17188/1284965
The Materials Project. 2020. "Materials Data on CaH4(ClO)2 by Materials Project". United States. https://doi.org/10.17188/1284965. https://www.osti.gov/servlets/purl/1284965.
@article{osti_1284965,
title = {Materials Data on CaH4(ClO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaH4(OCl)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaH4(OCl)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form corner-sharing CaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Ca–O bond lengths are 2.34 Å. All Ca–Cl bond lengths are 2.79 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.},
doi = {10.17188/1284965},
url = {https://www.osti.gov/biblio/1284965}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}