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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2P4O17 by Materials Project

(Zr(PO4)2)4O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one water molecule and one Zr(PO4)2 sheet oriented in the (0, 1, 0) direction. In the Zr(PO4)2 sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Zr–O bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Zr and one P atom. In the second O site, O is bonded in a linear geometry to one Zr and one P atom. In the third O site, O is bonded in a linear geometry to one Zr and one P atom. In the fourth O site, O is bonded in a linear geometry to one Zr and one P atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one P atom. In the sixth O site, O is bonded in a linear geometry to one Zr and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2P4O17 by Materials Project

(Zr(PO4)2)4O2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two water molecules and two Zr(PO4)2 sheets oriented in the (0, 0, 1) direction. In each Zr(PO4)2 sheet, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗