Materials Data on Li8TiMn3O12 by Materials Project

Abstract

Li8TiMn3O12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six MnO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–O bond distances ranging from 2.03–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 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 TiO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Ti4+, and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OLi4TiMn pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and two Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Mn2 pentagonal pyramids. In the seventh O2- site, O2- is bonded to four Li1+ and two Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Mn2 pentagonal pyramids. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OLi4TiMn pentagonal pyramids.