Materials Data on LiGaO10 by Materials Project

Abstract

LiGaO8O2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and two LiGaO8 sheets oriented in the (0, 0, 1) direction. In each LiGaO8 sheet, there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.55 Å. In the second Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.90–1.97 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.71–2.10 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.40 Å) and one longer (1.53 Å) O–O bond length. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a 1-coordinate 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 distorted trigonal planar geometry to one Li, one Ga, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.53 Å) O–O bond length. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Ga, and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a water-like geometry to two O atoms. In the tenth O site, O is bonded in a water-like geometry to one Ga and one O atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one O atom. The O–O bond length is 1.27 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Ga atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Li and one O atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Li, one Ga, and one O atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one O atom. In the sixteenth O site, O is bonded in a water-like geometry to one Ga and one O atom.