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Title: Materials Data on ErMnO3 by Materials Project

Abstract

ErMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six ErO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.27–2.41 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six equivalent ErO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.27–2.32 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three ErO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, and edges with three ErO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three equivalent Mn3+ atoms to form OErMn3 trigonal pyramids that sharemore » corners with six equivalent OEr3Mn tetrahedra, corners with six OErMn3 trigonal pyramids, and edges with three equivalent OEr3Mn tetrahedra. In the second O2- site, O2- is bonded to one Er3+ and three equivalent Mn3+ atoms to form OErMn3 trigonal pyramids that share corners with six equivalent OEr3Mn tetrahedra, corners with six equivalent OErMn3 trigonal pyramids, and edges with three equivalent OEr3Mn tetrahedra. In the third O2- site, O2- is bonded to three Er3+ and one Mn3+ atom to form distorted OEr3Mn tetrahedra that share corners with ten OEr3Mn tetrahedra, corners with four equivalent OErMn3 trigonal pyramids, edges with three equivalent OEr3Mn tetrahedra, and an edgeedge with one OErMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Er3+ and one Mn3+ atom to form OEr3Mn tetrahedra that share corners with ten OEr3Mn tetrahedra, corners with two equivalent OErMn3 trigonal pyramids, edges with three equivalent OEr3Mn tetrahedra, and edges with two equivalent OErMn3 trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-19217
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; ErMnO3; Er-Mn-O
OSTI Identifier:
1194080
DOI:
10.17188/1194080

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ErMnO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194080.
Persson, Kristin, & Project, Materials. Materials Data on ErMnO3 by Materials Project. United States. doi:10.17188/1194080.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ErMnO3 by Materials Project". United States. doi:10.17188/1194080. https://www.osti.gov/servlets/purl/1194080. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1194080,
title = {Materials Data on ErMnO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ErMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six ErO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.27–2.41 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six equivalent ErO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.27–2.32 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three ErO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, and edges with three ErO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three equivalent Mn3+ atoms to form OErMn3 trigonal pyramids that share corners with six equivalent OEr3Mn tetrahedra, corners with six OErMn3 trigonal pyramids, and edges with three equivalent OEr3Mn tetrahedra. In the second O2- site, O2- is bonded to one Er3+ and three equivalent Mn3+ atoms to form OErMn3 trigonal pyramids that share corners with six equivalent OEr3Mn tetrahedra, corners with six equivalent OErMn3 trigonal pyramids, and edges with three equivalent OEr3Mn tetrahedra. In the third O2- site, O2- is bonded to three Er3+ and one Mn3+ atom to form distorted OEr3Mn tetrahedra that share corners with ten OEr3Mn tetrahedra, corners with four equivalent OErMn3 trigonal pyramids, edges with three equivalent OEr3Mn tetrahedra, and an edgeedge with one OErMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Er3+ and one Mn3+ atom to form OEr3Mn tetrahedra that share corners with ten OEr3Mn tetrahedra, corners with two equivalent OErMn3 trigonal pyramids, edges with three equivalent OEr3Mn tetrahedra, and edges with two equivalent OErMn3 trigonal pyramids.},
doi = {10.17188/1194080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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