Materials Data on K4Zn(P3O11)2 by Materials Project

Abstract

K4Zn(P3O11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–2.96 Å. In the second K site, K is bonded to six O atoms to form distorted KO6 pentagonal pyramids that share corners with six PO4 tetrahedra and an edgeedge with one KO6 pentagonal pyramid. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are four shorter (1.98 Å) and two longer (2.13 Å) Zn–O bond lengths. 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 ZnO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one K and one Zn atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one K and one P atom.