Materials Data on LiTiNCl by Materials Project

Abstract

LiTiNCl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded to one N3- and five equivalent Cl1- atoms to form a mixture of corner and edge-sharing LiNCl5 octahedra. The corner-sharing octahedral tilt angles are 4°. The Li–N bond length is 2.06 Å. There are one shorter (2.59 Å) and four longer (2.66 Å) Li–Cl bond lengths. Ti3+ is bonded in a distorted see-saw-like geometry to four equivalent N3- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.07 Å) Ti–N bond lengths. Both Ti–Cl bond lengths are 2.93 Å. N3- is bonded to one Li1+ and four equivalent Ti3+ atoms to form a mixture of corner and edge-sharing NLiTi4 trigonal bipyramids. Cl1- is bonded in a 5-coordinate geometry to five equivalent Li1+ and two equivalent Ti3+ atoms.