DOI: 10.17188/1264357
title: Materials Data on Li4Ni3P4O15 by Materials Project

description: Li4Ni3P4O15 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.80 Å. In the third Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.33 Å. In the fourth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.83 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO5 square pyramids, corners with four PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.20 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO5 square pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. In the third Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 square pyramids that share corners with four NiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–74°. There are a spread of Ni–O bond distances ranging from 2.00–2.08 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–65°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two equivalent NiO5 square pyramids, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent NiO5 square pyramids, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLi2NiP tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ni2+, and one P5+ atom to form distorted corner-sharing OLiNi2P tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ni2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ni2+, and one P5+ atom.