Materials Data on K3Li3P6O19 by Materials Project

Abstract

K3Li3P6O19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.97–3.35 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 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 two equivalent LiO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Li, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Li, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three equivalent K atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Li, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Li, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms.