Materials Data on LiZnBP2O11 by Materials Project

Abstract

LiZnBP2O11 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one ZnO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.26 Å. Zn is bonded to five O atoms to form distorted ZnO5 square pyramids that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.13 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 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 ZnO5 square pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO5 square pyramids, corners with two equivalent BO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in an L-shaped geometry to one Li and one Zn atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Li and one O atom. The O–O bond length is 1.24 Å. 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 B and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one Zn, and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom.