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Title: Materials Data on CaAlBO4 by Materials Project

Abstract

CaAlBO4 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-559759
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; CaAlBO4; Al-B-Ca-O
OSTI Identifier:
1271030
DOI:
https://doi.org/10.17188/1271030

Citation Formats

The Materials Project. Materials Data on CaAlBO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271030.
The Materials Project. Materials Data on CaAlBO4 by Materials Project. United States. doi:https://doi.org/10.17188/1271030
The Materials Project. 2020. "Materials Data on CaAlBO4 by Materials Project". United States. doi:https://doi.org/10.17188/1271030. https://www.osti.gov/servlets/purl/1271030. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1271030,
title = {Materials Data on CaAlBO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAlBO4 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom.},
doi = {10.17188/1271030},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}