DOI: 10.17188/1295600
title: Materials Data on Li5FeNi3O8 by Materials Project

description: Li5FeNi3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten 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 1.95–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six NiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, corners with three NiO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Li–O bond distances ranging from 1.86–1.91 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, corners with three NiO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Li–O bond distances ranging from 1.86–1.92 Å. In the sixth 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 1.95–2.40 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six NiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the eighth 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 1.96–2.40 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the tenth 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 1.95–2.46 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. There are six inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ni–O bond distances ranging from 1.99–2.18 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ni–O bond distances ranging from 2.04–2.11 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ni–O bond distances ranging from 1.98–2.18 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ni–O bond distances ranging from 2.04–2.10 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ni–O bond distances ranging from 2.02–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, and two Ni+2.67+ atoms. In the second O2- site, O2- is bonded to three Li1+, one Fe3+, and two Ni+2.67+ atoms to form OLi3FeNi2 octahedra that share edges with four OLi3FeNi2 octahedra and edges with two OLi3Ni3 pentagonal pyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, and two Ni+2.67+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+2.67+ atoms to form distorted edge-sharing OLi3Ni3 pentagonal pyramids. In the fifth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Ni+2.67+ atoms to form OLi3FeNi2 octahedra that share edges with four OLi3FeNi2 octahedra and edges with two OLi3Ni3 pentagonal pyramids. In the sixth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Ni+2.67+ atoms to form OLi3FeNi2 octahedra that share edges with four OLi3FeNi2 octahedra and edges with two OLi3Ni3 pentagonal pyramids. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, and two Ni+2.67+ atoms. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, and two Ni+2.67+ atoms. In the ninth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Ni+2.67+ atoms to form OLi3FeNi2 octahedra that share edges with four OLi3FeNi2 octahedra and edges with two OLi3Ni3 pentagonal pyramids. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, and two Ni+2.67+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+2.67+ atoms to form distorted edge-sharing OLi3Ni3 pentagonal pyramids. In the twelfth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.67+ atoms. In the fourteenth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Ni+2.67+ atoms to form OLi3FeNi2 octahedra that share edges with four OLi3FeNi2 octahedra and edges with two OLi3Ni3 pentagonal pyramids. In the fifteenth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Ni+2.67+ atoms to form OLi3FeNi2 octahedra that share edges with four OLi3FeNi2 octahedra and edges with two OLi3Ni3 pentagonal pyramids. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, and two Ni+2.67+ atoms.