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DOE OSTI · 1302627

Materials Data on Zr2(PO4)3 by Materials Project

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Abstract

Zr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

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36 MATERIALS SCIENCEcrystal structureO-P-ZrZr2(PO4)3

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2020-05-01. Materials Data on Zr2(PO4)3 by Materials Project. https://doi.org/10.17188/1302627

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