Materials Data on Na2ZrP2O11 by Materials Project

Abstract

Na2ZrP2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.95 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. 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 a spread of Zr–O bond distances ranging from 2.02–2.17 Å. 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 a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are four 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 octahedra tilt angles range from 15–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 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 26–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third 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 21–28°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth 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 19–34°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, 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 water-like geometry to one Na 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 distorted trigonal non-coplanar geometry to two Na and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one P atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Na atom. In the eighteenth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to one Na and two O atoms. There is one shorter (1.28 Å) and one longer (1.35 Å) O–O bond length. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.