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Title: Materials Data on YbMn2O5 by Materials Project

Abstract

YbMn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.45 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There is four shorter (1.91 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.89 Å) and four longer (1.90 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distortedmore » trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Mn+3.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-704504
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; YbMn2O5; Mn-O-Yb
OSTI Identifier:
1285730
DOI:
https://doi.org/10.17188/1285730

Citation Formats

The Materials Project. Materials Data on YbMn2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285730.
The Materials Project. Materials Data on YbMn2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1285730
The Materials Project. 2020. "Materials Data on YbMn2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1285730. https://www.osti.gov/servlets/purl/1285730. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1285730,
title = {Materials Data on YbMn2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {YbMn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.45 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There is four shorter (1.91 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.89 Å) and four longer (1.90 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Mn+3.50+ atoms.},
doi = {10.17188/1285730},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}