Materials Data on Li13Mn2O9 by Materials Project
Li13Mn2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.39 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eleven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.01 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with eleven LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the second O2- site, O2- is bonded to five Li1+ and one Mn+2.50+ atom to form distorted OLi5Mn octahedra that share a cornercorner with one OLi6Mn hexagonal pyramid, corners with four OLi5Mn octahedra, and edges with two OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn+2.50+ atom. In the seventh O2- site, O2- is bonded to five Li1+ and one Mn+2.50+ atom to form distorted OLi5Mn octahedra that share a cornercorner with one OLi6Mn hexagonal pyramid, corners with four OLi5Mn octahedra, and edges with two OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 54–61°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form distorted OLi6 octahedra that share a cornercorner with one OLi6Mn hexagonal pyramid, corners with four OLi5Mn octahedra, and edges with two OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 51–54°. In the ninth O2- site, O2- is bonded to six Li1+ and one Mn+2.50+ atom to form distorted corner-sharing OLi6Mn hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–64°.