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Title: Materials Data on CaAl4O7 by Materials Project

Abstract

CaAl4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.45 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4867
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; CaAl4O7; Al-Ca-O
OSTI Identifier:
1208452
DOI:
10.17188/1208452

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaAl4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208452.
Persson, Kristin, & Project, Materials. Materials Data on CaAl4O7 by Materials Project. United States. doi:10.17188/1208452.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaAl4O7 by Materials Project". United States. doi:10.17188/1208452. https://www.osti.gov/servlets/purl/1208452. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1208452,
title = {Materials Data on CaAl4O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaAl4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.45 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1208452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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