DOI: 10.17188/1298949
title: Materials Data on Li4Ti3Ni3(WO8)2 by Materials Project

description: Li4Ti3Ni3(WO8)2 is Hausmannite-derived structured and 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 four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four TiO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two TiO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four NiO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. There are three 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 WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. There are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of W–O bond distances ranging from 1.87–2.13 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of W–O bond distances ranging from 1.96–2.19 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 WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ni–O bond distances ranging from 1.98–2.19 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ni–O bond distances ranging from 1.98–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one W5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one W5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted corner-sharing OLiTi2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Ni2+ atoms to form corner-sharing OLiTiNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one W5+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one W5+, and one Ni2+ atom to form distorted OLiTiNiW tetrahedra that share corners with three OLiTi2Ni tetrahedra and an edgeedge with one OLiTiNiW tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one W5+, and one Ni2+ atom to form distorted OLiTiNiW tetrahedra that share corners with three OLiTi2Ni tetrahedra and an edgeedge with one OLiTiNiW tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one W5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W5+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one W5+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one W5+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one W5+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one W5+, and two Ni2+ atoms to form distorted corner-sharing OLiNi2W tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one W5+, and one Ni2+ atom.