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Title: Materials Data on Ca2Al3O8 by Materials Project

Abstract

Ca2Al3O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.46 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.73 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Al atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one O atom. The O–O bond length is 1.33 Å. In the third O site, O ismore » bonded in a trigonal planar geometry to one Ca and two Al atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Al atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Al atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182255
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; Ca2Al3O8; Al-Ca-O
OSTI Identifier:
1680809
DOI:
https://doi.org/10.17188/1680809

Citation Formats

The Materials Project. Materials Data on Ca2Al3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680809.
The Materials Project. Materials Data on Ca2Al3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1680809
The Materials Project. 2020. "Materials Data on Ca2Al3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1680809. https://www.osti.gov/servlets/purl/1680809. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680809,
title = {Materials Data on Ca2Al3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Al3O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.46 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.73 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Al atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Al atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Al atom.},
doi = {10.17188/1680809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}