DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on ErBO3 by Materials Project

Abstract

ErBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to eight O2- atoms to form ErO8 hexagonal bipyramids that share corners with two equivalent ErO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, edges with six equivalent ErO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.25–2.45 Å. In the second Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share corners with two ErO8 hexagonal bipyramids, corners with two BO4 tetrahedra, edges with six ErO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.23–2.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two ErO8 hexagonal bipyramids, corners with two BO4 tetrahedra, and edges with four ErO8 hexagonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedramore » that share corners with two equivalent ErO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with four ErO8 hexagonal bipyramids. There is two shorter (1.44 Å) and two longer (1.51 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1194043
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; ErBO3; B-Er-O
OSTI Identifier:
1734278
DOI:
https://doi.org/10.17188/1734278

Citation Formats

The Materials Project. Materials Data on ErBO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734278.
The Materials Project. Materials Data on ErBO3 by Materials Project. United States. doi:https://doi.org/10.17188/1734278
The Materials Project. 2020. "Materials Data on ErBO3 by Materials Project". United States. doi:https://doi.org/10.17188/1734278. https://www.osti.gov/servlets/purl/1734278. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1734278,
title = {Materials Data on ErBO3 by Materials Project},
author = {The Materials Project},
abstractNote = {ErBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to eight O2- atoms to form ErO8 hexagonal bipyramids that share corners with two equivalent ErO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, edges with six equivalent ErO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.25–2.45 Å. In the second Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share corners with two ErO8 hexagonal bipyramids, corners with two BO4 tetrahedra, edges with six ErO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.23–2.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two ErO8 hexagonal bipyramids, corners with two BO4 tetrahedra, and edges with four ErO8 hexagonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent ErO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with four ErO8 hexagonal bipyramids. There is two shorter (1.44 Å) and two longer (1.51 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom.},
doi = {10.17188/1734278},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}