Materials Data on Li2(NiO2)3 by Materials Project

Abstract

Li2(NiO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.97–2.11 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. There are six inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.04 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.04 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the fifth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.07 Å. In the sixth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.33+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.33+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids.