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Title: Materials Data on Ca2AlH10ClO8 by Materials Project

Abstract

(Ca2Al(H3O4)2)2(H2)4Cl2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrochloric acid molecules; eight hydrogen molecules; and two Ca2Al(H3O4)2 sheets oriented in the (1, 0, 0) direction. In each Ca2Al(H3O4)2 sheet, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.80 Å. Al3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.91 Å) Al–O bond length. There are three 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 1.00 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 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2-more » 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 trigonal planar geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ca2+, one H1+, and one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-695927
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; Ca2AlH10ClO8; Al-Ca-Cl-H-O
OSTI Identifier:
1284911
DOI:
10.17188/1284911

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2AlH10ClO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284911.
Persson, Kristin, & Project, Materials. Materials Data on Ca2AlH10ClO8 by Materials Project. United States. doi:10.17188/1284911.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2AlH10ClO8 by Materials Project". United States. doi:10.17188/1284911. https://www.osti.gov/servlets/purl/1284911. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1284911,
title = {Materials Data on Ca2AlH10ClO8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(Ca2Al(H3O4)2)2(H2)4Cl2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrochloric acid molecules; eight hydrogen molecules; and two Ca2Al(H3O4)2 sheets oriented in the (1, 0, 0) direction. In each Ca2Al(H3O4)2 sheet, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.80 Å. Al3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.91 Å) Al–O bond length. There are three 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 1.00 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 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one O2- atom. The O–O bond length is 1.51 Å. 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 trigonal planar geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ca2+, one H1+, and one O2- atom.},
doi = {10.17188/1284911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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