DOI: 10.17188/1302488
title: Materials Data on Li10Ti2Fe3Ni3O16 by Materials Project

description: Li10Ti2Fe3Ni3O16 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 1.94–2.34 Å. In the second 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 1.95–2.42 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with four NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the fourth 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 1.98–2.44 Å. In the fifth 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 1.95–2.32 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two NiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–60°. There are a spread of Li–O bond distances ranging from 1.88–1.92 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with four FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the eighth 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 1.93–2.38 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Li–O bond distances ranging from 1.89–1.91 Å. In the tenth 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 1.98–2.49 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.02–2.18 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.05–2.27 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 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 48–50°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 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 TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ni–O bond distances ranging from 2.08–2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ni–O bond distances ranging from 2.06–2.24 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ni–O bond distances ranging from 2.07–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom. In the second O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.67+ atoms to form OLi3TiFe2 octahedra that share edges with four OLi3TiFeNi octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe+2.67+, and two Ni2+ atoms. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom to form OLi3TiFeNi octahedra that share edges with four OLi3TiFe2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded to three Li1+, two Fe+2.67+, and one Ni2+ atom to form distorted edge-sharing OLi3Fe2Ni pentagonal pyramids. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Fe+2.67+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom to form OLi3TiFeNi octahedra that share edges with four OLi3TiFe2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the ninth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom to form OLi3TiFeNi octahedra that share edges with four OLi3TiNi2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Fe+2.67+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom to form OLi3TiFeNi octahedra that share edges with four OLi3TiNi2 octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+, one Fe+2.67+, and two Ni2+ atoms to form distorted edge-sharing OLi3FeNi2 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Ni2+ atoms to form OLi3TiNi2 octahedra that share edges with four OLi3TiFeNi octahedra and edges with two OLi3Fe2Ni pentagonal pyramids. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Ni2+ atom.