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Title: Materials Data on Ca2AlClO8 by Materials Project

Abstract

(Ca2AlO8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrochloric acid molecule and one Ca2AlO8 sheet oriented in the (0, 0, 1) direction. In the Ca2AlO8 sheet, Ca is bonded to seven O atoms to form distorted edge-sharing CaO7 hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.46 Å. Al is bonded in a 6-coordinate geometry to six O atoms. All Al–O bond lengths are 1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom.

Authors:
Publication Date:
Other Number(s):
mp-1102410
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca2AlClO8; Al-Ca-Cl-O
OSTI Identifier:
1741757
DOI:
https://doi.org/10.17188/1741757

Citation Formats

The Materials Project. Materials Data on Ca2AlClO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741757.
The Materials Project. Materials Data on Ca2AlClO8 by Materials Project. United States. doi:https://doi.org/10.17188/1741757
The Materials Project. 2020. "Materials Data on Ca2AlClO8 by Materials Project". United States. doi:https://doi.org/10.17188/1741757. https://www.osti.gov/servlets/purl/1741757. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1741757,
title = {Materials Data on Ca2AlClO8 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ca2AlO8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrochloric acid molecule and one Ca2AlO8 sheet oriented in the (0, 0, 1) direction. In the Ca2AlO8 sheet, Ca is bonded to seven O atoms to form distorted edge-sharing CaO7 hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.46 Å. Al is bonded in a 6-coordinate geometry to six O atoms. All Al–O bond lengths are 1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom.},
doi = {10.17188/1741757},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}