Materials Data on Li3Ni(PO4)2 by Materials Project
Li3Ni(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with two equivalent LiO5 square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–76°. There are a spread of Li–O bond distances ranging from 2.02–2.11 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one NiO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with three equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Ni–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with two equivalent LiO5 square pyramids, and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with three equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the second O2- site, O2- is bonded to two Li1+, one Ni3+, and one P5+ atom to form distorted corner-sharing OLi2NiP tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni3+, and one P5+ atom to form distorted corner-sharing OLi2NiP trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom.