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Title: Materials Data on YbYAl6(BO3)8 by Materials Project

Abstract

YbYAl6(BO3)8 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 59°. All Yb–O bond lengths are 2.37 Å. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.35 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, 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 is two shorter (1.86 Å) and four longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is two shorter (1.88 Å) and four longer (1.94 Å) Al–O bond length. 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 one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded inmore » a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Al3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1215614
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; YbYAl6(BO3)8; Al-B-O-Y-Yb
OSTI Identifier:
1752907
DOI:
https://doi.org/10.17188/1752907

Citation Formats

The Materials Project. Materials Data on YbYAl6(BO3)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752907.
The Materials Project. Materials Data on YbYAl6(BO3)8 by Materials Project. United States. doi:https://doi.org/10.17188/1752907
The Materials Project. 2020. "Materials Data on YbYAl6(BO3)8 by Materials Project". United States. doi:https://doi.org/10.17188/1752907. https://www.osti.gov/servlets/purl/1752907. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1752907,
title = {Materials Data on YbYAl6(BO3)8 by Materials Project},
author = {The Materials Project},
abstractNote = {YbYAl6(BO3)8 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 59°. All Yb–O bond lengths are 2.37 Å. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.35 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, 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 is two shorter (1.86 Å) and four longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is two shorter (1.88 Å) and four longer (1.94 Å) Al–O bond length. 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 one shorter (1.36 Å) and two 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Al3+, and one B3+ atom.},
doi = {10.17188/1752907},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}