Materials Data on LiTeO3 by Materials Project
LiTeO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnn2 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 four O atoms. There are two shorter (2.00 Å) and two longer (2.18 Å) Li–O bond lengths. In the second 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 2.03–2.62 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Te–O bond distances ranging from 2.14–2.30 Å. In the second Te site, Te is bonded to six O atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.93 Å) and four longer (1.99 Å) Te–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two Li and two Te atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids. In the second O site, O is bonded in a 3-coordinate geometry to two Li and two Te atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Li and two Te atoms.