Materials Data on Zn2P2O11F2 by Materials Project

Abstract

Zn2P2O11F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted linear geometry to four O atoms. There are two shorter (1.79 Å) and two longer (2.51 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.87 Å) and two longer (2.22 Å) Zn–O bond lengths. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO3F tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to three O and one F atom to form PO3F tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There is two shorter (1.51 Å) and one longer (1.55 Å) P–O bond length. The P–F bond length is 1.58 Å. In the second P site, P is bonded to three O and one F atom to form PO3F tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.55 Å. The P–F bond length is 1.58 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.33 Å. In the ninth O site, O is bonded in an L-shaped geometry to one Zn and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a single-bond geometry to one P atom.