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DOE OSTI · 1194088

Materials Data on YMnO3 by Materials Project

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Abstract

YMnO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.31 Å. Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are two shorter (1.90 Å) and three longer (2.10 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Mn3+ atom to form a mixture of corner and edge-sharing OY3Mn tetrahedra.

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36 MATERIALS SCIENCEcrystal structureMn-O-YYMnO3

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2020-08-03. Materials Data on YMnO3 by Materials Project. https://doi.org/10.17188/1194088

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