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Title: Materials Data on CaAl2B2O7 by Materials Project

Abstract

CaAl2B2O7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Ca–O bond lengths are 2.40 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is one shorter (1.69 Å) and three longer (1.80 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one B3+ atom.

Publication Date:
Other Number(s):
mp-557689
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; CaAl2B2O7; Al-B-Ca-O
OSTI Identifier:
1269957
DOI:
10.17188/1269957

Citation Formats

The Materials Project. Materials Data on CaAl2B2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269957.
The Materials Project. Materials Data on CaAl2B2O7 by Materials Project. United States. doi:10.17188/1269957.
The Materials Project. 2020. "Materials Data on CaAl2B2O7 by Materials Project". United States. doi:10.17188/1269957. https://www.osti.gov/servlets/purl/1269957. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1269957,
title = {Materials Data on CaAl2B2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAl2B2O7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Ca–O bond lengths are 2.40 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is one shorter (1.69 Å) and three longer (1.80 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one B3+ atom.},
doi = {10.17188/1269957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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