Materials Data on K2LiP3O10 by Materials Project

Abstract

K2LiP3O10 crystallizes in the monoclinic P2_1/c 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 2.64–3.19 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 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 PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Li, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one Li atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Li, and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Li, and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms.