Materials Data on NaZn2P3O19 by Materials Project

Abstract

NaZn2P3O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.66 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.08 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.57 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 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 1.50–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn 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 bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the eleventh 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 twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.30 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.