Materials Data on Li4P4O17 by Materials Project

Abstract

Li4P4O15O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight oxygen molecules and one Li4P4O15 framework. In the Li4P4O15 framework, there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the second Li site, Li is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.89–1.93 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.33 Å. In the fourth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.83–1.96 Å. There are four 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 LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are fifteen 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 single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a water-like geometry to one Li and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Li and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the twelfth O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Li and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom.