Materials Data on Li3Ni(SbO3)4 by Materials Project

Abstract

Li3Ni(SbO3)4 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three SbO6 octahedra, edges with three SbO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. There are four inequivalent Sb+4.50+ sites. In the first Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Sb–O bond distances ranging from 2.00–2.11 Å. In the second Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sb–O bond distances ranging from 2.00–2.13 Å. In the third Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with six SbO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Sb–O bond distances ranging from 2.01–2.14 Å. In the fourth Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with six OLiNiSb2 trigonal pyramids and an edgeedge with one OLi2Sb2 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with four OLiNiSb2 trigonal pyramids and edges with two OLi2Sb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Ni3+, and two Sb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLiNiSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Sb2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Sb+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with six OLi2Sb2 trigonal pyramids and an edgeedge with one OLiNiSb2 trigonal pyramid.