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Title: Materials Data on YbAl3(BO3)4 by Materials Project

Abstract

YbAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Yb–O bond lengths are 2.38 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent YbO6 pentagonal pyramids and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ andmore » one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Al3+, and one B3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-11110
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; YbAl3(BO3)4; Al-B-O-Yb
OSTI Identifier:
1187573
DOI:
10.17188/1187573

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on YbAl3(BO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187573.
Persson, Kristin, & Project, Materials. Materials Data on YbAl3(BO3)4 by Materials Project. United States. doi:10.17188/1187573.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on YbAl3(BO3)4 by Materials Project". United States. doi:10.17188/1187573. https://www.osti.gov/servlets/purl/1187573. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1187573,
title = {Materials Data on YbAl3(BO3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {YbAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Yb–O bond lengths are 2.38 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent YbO6 pentagonal pyramids and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Al3+, and one B3+ atom.},
doi = {10.17188/1187573},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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