DOI: 10.17188/1307462
title: Materials Data on Li4Ti3Mn3(CuO8)2 by Materials Project

description: Li4Ti3Mn3(CuO8)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 CuO6 octahedra, corners with four TiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.95–2.09 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 1.80–1.97 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.95 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra, corners with four MnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.92–2.07 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 CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 2.04–2.36 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cu–O bond distances ranging from 2.04–2.34 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 Mn4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn4+ atom to form distorted OLiTi2Mn trigonal pyramids that share corners with five OLiTi2Mn tetrahedra and edges with two OLiTiMnCu tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn4+ atom to form distorted OLiTi2Mn tetrahedra that share corners with four OLiTiMnCu tetrahedra and corners with four OLiTi2Mn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn4+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with four OLiTiMnCu tetrahedra and an edgeedge with one OLiMn2Cu trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn4+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn4+, and one Cu2+ atom to form distorted OLiTiMnCu tetrahedra that share corners with three OLiTi2Mn tetrahedra, a cornercorner with one OLiMn2Cu trigonal pyramid, an edgeedge with one OLiTiMnCu tetrahedra, and an edgeedge with one OLiTi2Mn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn4+, and one Cu2+ atom to form distorted OLiTiMnCu tetrahedra that share corners with three OLiTi2Mn tetrahedra, a cornercorner with one OLiMn2Cu trigonal pyramid, an edgeedge with one OLiTiMnCu tetrahedra, and an edgeedge with one OLiTi2Mn trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Mn4+, and one Cu2+ atom to form distorted OLiMn2Cu trigonal pyramids that share corners with five OLiTi2Mn tetrahedra and an edgeedge with one OLiTiMn2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn4+, and one Cu2+ atom to form distorted OLiTiMnCu tetrahedra that share corners with three OLiTiMn2 tetrahedra, corners with two OLiTi2Mn trigonal pyramids, and an edgeedge with one OLiTiMnCu tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn4+, and one Cu2+ atom to form distorted OLiTiMnCu tetrahedra that share corners with three OLiTiMn2 tetrahedra, corners with two OLiTi2Mn trigonal pyramids, and an edgeedge with one OLiTiMnCu tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn4+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn4+, and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn4+, and one Cu2+ atom.