Materials Data on Li2WO12 by Materials Project

Abstract

Li2WO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.55 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.56 Å. W is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of W–O bond distances ranging from 1.99–2.05 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one W, and one O atom. The O–O bond length is 1.44 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the fourth O site, O is bonded in a water-like geometry to one Li and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one W, and one O atom. The O–O bond length is 1.51 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and two O atoms. The O–O bond length is 1.38 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Li and one O atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å.