Materials Data on Li5Ti2Ni3O10 by Materials Project

Li5Ti2Ni3O10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li5Ti2Ni3O10 sheet oriented in the (1, -1, 2) direction. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.49–2.21 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.52–2.24 Å. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (2.13 Å) Li–O bond length. Ti4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.44–1.94 Å. There are two inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded in a 2-coordinate geometry to four O2- atoms. There is two shorter (1.59 Å) and two longer (2.13 Å) Ni–O bond length. In the second Ni+2.33+ site, Ni+2.33+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.54 Å) Ni–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one Ti4+, and one Ni+2.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two Ni+2.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Ni+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom.