Materials Data on Na2ZrPCO10 by Materials Project

Abstract

Na2ZrCPO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. Zr is bonded to seven O atoms to form ZrO7 pentagonal bipyramids that share corners with three equivalent PO4 tetrahedra and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.09–2.24 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted tetrahedral geometry to two equivalent Na, one Zr, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å. In the third O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. 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 3-coordinate geometry to two equivalent Na and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Zr, and one C atom.