DOI: 10.17188/1201701
title: Materials Data on Li5TlO4 by Materials Project

description: Li5TlO4 is Aluminum carbonitride-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with four equivalent TlO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with two equivalent TlO4 trigonal pyramids, edges with four LiO4 tetrahedra, and an edgeedge with one TlO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. In the third Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with four equivalent TlO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (2.00 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent TlO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. All Li–O bond lengths are 2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TlO4 trigonal pyramids and edges with six LiO4 tetrahedra. All Li–O bond lengths are 1.88 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra, corners with four equivalent TlO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. Tl3+ is bonded to four O2- atoms to form TlO4 trigonal pyramids that share corners with sixteen LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.12–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Tl3+ atom to form distorted OLi4Tl trigonal bipyramids that share corners with six equivalent OLi5Tl octahedra, a cornercorner with one OLi6Tl pentagonal bipyramid, corners with two equivalent OLi4Tl trigonal bipyramids, and edges with three equivalent OLi4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–67°. In the second O2- site, O2- is bonded to six Li1+ and one Tl3+ atom to form distorted OLi6Tl pentagonal bipyramids that share corners with two equivalent OLi5Tl octahedra, a cornercorner with one OLi4Tl trigonal bipyramid, edges with four equivalent OLi5Tl octahedra, and edges with five equivalent OLi6Tl pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. In the third O2- site, O2- is bonded to five Li1+ and one Tl3+ atom to form distorted OLi5Tl octahedra that share corners with two equivalent OLi5Tl octahedra, a cornercorner with one OLi6Tl pentagonal bipyramid, corners with three equivalent OLi4Tl trigonal bipyramids, edges with four equivalent OLi5Tl octahedra, and edges with two equivalent OLi6Tl pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–68°.