Materials Data on Li17La12Zr8O48 by Materials Project

Abstract

Li17La12Zr8O48 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.92 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.34 Å. In the third Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.20 Å. In the fifth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.27 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 2.53–2.64 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 2.53–2.61 Å. In the third 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 2.40–2.67 Å. In the fourth 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 2.41–2.67 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. In the second Zr site, Zr is bonded in an octahedral geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the second O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the third O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the fourth O site, O is bonded to two Li, two La, and one Zr atom to form distorted OLi2La2Zr square pyramids that share corners with four OLi2La2Zr square pyramids, corners with six OLiLa2Zr tetrahedra, an edgeedge with one OLiLa2Zr tetrahedra, and a faceface with one OLi2La2Zr square pyramid. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two La, and one Zr atom. In the sixth O site, O is bonded in a distorted see-saw-like geometry to one Li, two La, and one Zr atom. In the seventh O site, O is bonded in a 5-coordinate geometry to two Li, two La, and one Zr atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two La, and one Zr atom. In the ninth O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the tenth O site, O is bonded to one Li, two La, and one Zr atom to form OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the eleventh O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra. In the twelfth O site, O is bonded to one Li, two La, and one Zr atom to form distorted OLiLa2Zr tetrahedra that share corners with six OLi2La2Zr square pyramids, corners with five OLiLa2Zr tetrahedra, an edgeedge with one OLi2La2Zr square pyramid, and an edgeedge with one OLiLa2Zr tetrahedra.