Materials Data on Na2Zn2P2O11 by Materials Project

Abstract

Na2Zn2P2O11 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.68 Å. There are two inequivalent Zn sites. In the first 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 1.96–1.99 Å. In the second 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 1.93–1.99 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 four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zn, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one O atom.