Materials Data on Li9La12(SnO6)8 by Materials Project

Abstract

Li9La12(SnO6)8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li site, Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Li–O bond lengths are 1.99 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are four inequivalent La sites. In the first La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the second La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the third La site, La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.58 Å. In the fourth La site, La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with five LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with four LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the second O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the third O site, O is bonded in a trigonal non-coplanar geometry to two La and one Sn atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two La and one Sn atom. In the fifth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the sixth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the seventh O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the eighth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the ninth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to two La and one Sn atom. In the eleventh O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the twelfth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra.