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DOE OSTI · 1199872

Materials Data on ZrP2(HO3)2 by Materials Project

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Abstract

Zr(HPO3)2. crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zr(HPO3)2. sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PHO3 tetrahedra. All Zr–O bond lengths are 2.10 Å. P5+ is bonded to one H and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.53 Å. H is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted bent 150 degrees geometry to one Zr2+ and one P5+ atom.

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36 MATERIALS SCIENCEcrystal structureH-O-P-ZrZrP2(HO3)2

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2020-07-17. Materials Data on ZrP2(HO3)2 by Materials Project. https://doi.org/10.17188/1199872

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