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Title: Materials Data on ErAl3(BO3)4 by Materials Project

Abstract

ErAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Er–O bond lengths are 2.32 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. 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 Er3+, one Al3+, and one B3+ atom.

Publication Date:
Other Number(s):
mp-1106277
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; ErAl3(BO3)4; Al-B-Er-O
OSTI Identifier:
1729468
DOI:
https://doi.org/10.17188/1729468

Citation Formats

The Materials Project. Materials Data on ErAl3(BO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729468.
The Materials Project. Materials Data on ErAl3(BO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1729468
The Materials Project. 2020. "Materials Data on ErAl3(BO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1729468. https://www.osti.gov/servlets/purl/1729468. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729468,
title = {Materials Data on ErAl3(BO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {ErAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Er–O bond lengths are 2.32 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. 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 Er3+, one Al3+, and one B3+ atom.},
doi = {10.17188/1729468},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}