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DOE OSTI · 1206656

Materials Data on TaHO3 by Materials Project

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Abstract

HTaO3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are four shorter (1.95 Å) and two longer (2.11 Å) Ta–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.

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36 MATERIALS SCIENCEcrystal structureH-O-TaTaHO3

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2020-05-01. Materials Data on TaHO3 by Materials Project. https://doi.org/10.17188/1206656

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