DOI: 10.17188/1732838
title: Materials Data on Li4Fe3(NiO4)3 by Materials Project

description: Li4Fe3(NiO4)3 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 six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Li–O bond distances ranging from 1.99–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 1.99–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Li–O bond distances ranging from 1.99–2.46 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Li–O bond distances ranging from 1.99–2.47 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There is two shorter (1.90 Å) and four longer (2.03 Å) Fe–O bond length. There are three inequivalent Ni+3.67+ sites. In the first Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ni–O bond distances ranging from 1.90–2.03 Å. In the second Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.95–2.06 Å. In the third Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ni–O bond distances ranging from 1.95–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Fe3+, and one Ni+3.67+ atom to form OLi2Fe2Ni square pyramids that share corners with nine OLi2FeNi2 square pyramids and edges with eight OLi2Fe2Ni square pyramids. In the second O2- site, O2- is bonded to two Li1+, two Fe3+, and one Ni+3.67+ atom to form a mixture of distorted corner and edge-sharing OLi2Fe2Ni square pyramids. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and two Ni+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLi2FeNi2 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Ni+3.67+ atom to form a mixture of distorted corner and edge-sharing OLi2Fe2Ni square pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Fe3+, and two Ni+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLi2FeNi2 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Fe3+, and two Ni+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLi2FeNi2 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+, one Fe3+, and two Ni+3.67+ atoms to form a mixture of corner and edge-sharing OLi2FeNi2 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Ni+3.67+ atom to form a mixture of distorted corner and edge-sharing OLi2Fe2Ni square pyramids. In the ninth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Ni+3.67+ atom to form a mixture of corner and edge-sharing OLi2Fe2Ni square pyramids. In the tenth O2- site, O2- is bonded to two Li1+, one Fe3+, and two Ni+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLi2FeNi2 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+, two Fe3+, and one Ni+3.67+ atom to form a mixture of distorted corner and edge-sharing OLi2Fe2Ni square pyramids. In the twelfth O2- site, O2- is bonded to two Li1+, one Fe3+, and two Ni+3.67+ atoms to form a mixture of corner and edge-sharing OLi2FeNi2 square pyramids.