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DOE OSTI · 1681949

Materials Data on YBO3 by Materials Project

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Abstract

YBO3 is Calcite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–O bond distances ranging from 2.29–2.31 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one B3+ atom.

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36 MATERIALS SCIENCEB-O-Ycrystal structureYBO3

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2019-01-12. Materials Data on YBO3 by Materials Project. https://doi.org/10.17188/1681949

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