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Title: Materials Data on Ca(AlCl4)2 by Materials Project

Abstract

Ca(AlCl4)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Ca(AlCl4)2 frameworks. Ca2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.83 Å) and four longer (3.17 Å) Ca–Cl bond lengths. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Al–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ca2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ca2+ and one Al3+ atom.

Publication Date:
Other Number(s):
mp-570703
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(AlCl4)2; Al-Ca-Cl
OSTI Identifier:
1275869
DOI:
10.17188/1275869

Citation Formats

The Materials Project. Materials Data on Ca(AlCl4)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1275869.
The Materials Project. Materials Data on Ca(AlCl4)2 by Materials Project. United States. doi:10.17188/1275869.
The Materials Project. 2017. "Materials Data on Ca(AlCl4)2 by Materials Project". United States. doi:10.17188/1275869. https://www.osti.gov/servlets/purl/1275869. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1275869,
title = {Materials Data on Ca(AlCl4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(AlCl4)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Ca(AlCl4)2 frameworks. Ca2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.83 Å) and four longer (3.17 Å) Ca–Cl bond lengths. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Al–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ca2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ca2+ and one Al3+ atom.},
doi = {10.17188/1275869},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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