Materials Data on NaPO4 by Materials Project

Abstract

NaPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.38 Å. In the second 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 2.26–2.84 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom.