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Title: Materials Data on YbMnO3 by Materials Project

Abstract

YbMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.56 Å. In the second Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.39 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with six equivalent MnO5 trigonal bipyramids, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.84–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb3+ and three equivalent Mn3+ atoms to form distorted OYbMn3 trigonal pyramids that share corners with six equivalent OYb3Mn tetrahedra, corners with six OYbMn3 trigonal pyramids, and edges with three equivalent OYb3Mn tetrahedra. In the second O2- site, O2- is bonded to onemore » Yb3+ and three equivalent Mn3+ atoms to form OYbMn3 trigonal pyramids that share corners with six equivalent OYb3Mn tetrahedra, corners with six equivalent OYbMn3 trigonal pyramids, and edges with three equivalent OYb3Mn tetrahedra. In the third O2- site, O2- is bonded to three Yb3+ and one Mn3+ atom to form distorted OYb3Mn tetrahedra that share corners with ten OYb3Mn tetrahedra, corners with four equivalent OYbMn3 trigonal pyramids, edges with three equivalent OYb3Mn tetrahedra, and an edgeedge with one OYbMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Yb3+ and one Mn3+ atom to form distorted OYb3Mn tetrahedra that share corners with ten OYb3Mn tetrahedra, corners with two equivalent OYbMn3 trigonal pyramids, edges with three equivalent OYb3Mn tetrahedra, and edges with two equivalent OYbMn3 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-19356
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; YbMnO3; Mn-O-Yb
OSTI Identifier:
1194362
DOI:
https://doi.org/10.17188/1194362

Citation Formats

The Materials Project. Materials Data on YbMnO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194362.
The Materials Project. Materials Data on YbMnO3 by Materials Project. United States. doi:https://doi.org/10.17188/1194362
The Materials Project. 2020. "Materials Data on YbMnO3 by Materials Project". United States. doi:https://doi.org/10.17188/1194362. https://www.osti.gov/servlets/purl/1194362. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1194362,
title = {Materials Data on YbMnO3 by Materials Project},
author = {The Materials Project},
abstractNote = {YbMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.56 Å. In the second Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.39 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with six equivalent MnO5 trigonal bipyramids, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.84–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb3+ and three equivalent Mn3+ atoms to form distorted OYbMn3 trigonal pyramids that share corners with six equivalent OYb3Mn tetrahedra, corners with six OYbMn3 trigonal pyramids, and edges with three equivalent OYb3Mn tetrahedra. In the second O2- site, O2- is bonded to one Yb3+ and three equivalent Mn3+ atoms to form OYbMn3 trigonal pyramids that share corners with six equivalent OYb3Mn tetrahedra, corners with six equivalent OYbMn3 trigonal pyramids, and edges with three equivalent OYb3Mn tetrahedra. In the third O2- site, O2- is bonded to three Yb3+ and one Mn3+ atom to form distorted OYb3Mn tetrahedra that share corners with ten OYb3Mn tetrahedra, corners with four equivalent OYbMn3 trigonal pyramids, edges with three equivalent OYb3Mn tetrahedra, and an edgeedge with one OYbMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Yb3+ and one Mn3+ atom to form distorted OYb3Mn tetrahedra that share corners with ten OYb3Mn tetrahedra, corners with two equivalent OYbMn3 trigonal pyramids, edges with three equivalent OYb3Mn tetrahedra, and edges with two equivalent OYbMn3 trigonal pyramids.},
doi = {10.17188/1194362},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}