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Title: Materials Data on Ca(HO)2 by Materials Project

Abstract

Ca(OH)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca(OH)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.41 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 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-626644
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; Ca(HO)2; Ca-H-O
OSTI Identifier:
1278730
DOI:
10.17188/1278730

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca(HO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278730.
Persson, Kristin, & Project, Materials. Materials Data on Ca(HO)2 by Materials Project. United States. doi:10.17188/1278730.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca(HO)2 by Materials Project". United States. doi:10.17188/1278730. https://www.osti.gov/servlets/purl/1278730. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1278730,
title = {Materials Data on Ca(HO)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca(OH)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca(OH)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.41 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 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.},
doi = {10.17188/1278730},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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