Materials Data on KZnP2O7 by Materials Project

Abstract

KZnP2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.93–3.17 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.26 Å. 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 1.95–1.97 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 a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second 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 1.52–1.64 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the third O site, O is bonded in a single-bond geometry to two equivalent K and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Zn, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms.