Materials Data on Li2SiNiO4 by Materials Project

Abstract

Li2NiSiO4 is beta beryllia-derived structured and 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 to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four NiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (2.00 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four NiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Ni–O bond length. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Ni–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2SiNi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2SiNi tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2SiNi tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2SiNi tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2SiNi tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2SiNi tetrahedra.