DOI: 10.17188/1296234
title: Materials Data on Na3Li5Mn5O9 by Materials Project

description: Na3Li5Mn5O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with two MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.81 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with two MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.49–2.57 Å. There are five inequivalent Li1+ sites. In the first 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 1.99–2.49 Å. In the second 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 1.95–2.51 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.69 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NaO6 octahedra, corners with three MnO4 tetrahedra, and edges with five MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with eight MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, corners with six MnO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Mn–O bond distances ranging from 2.06–2.22 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, corners with six MnO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Mn–O bond distances ranging from 2.05–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with eight MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 2.03–2.14 Å. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two NaO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with eight MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn2+ atoms to form distorted ONa3LiMn2 octahedra that share a cornercorner with one OLi2Mn3 trigonal bipyramid and edges with three equivalent ONa3LiMn2 octahedra. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Na1+, two Li1+, and two Mn2+ atoms. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn2+ atoms to form distorted ONa3LiMn2 octahedra that share a cornercorner with one OLi2Mn3 trigonal bipyramid and edges with three equivalent ONa3LiMn2 octahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, three Li1+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, three Li1+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, three Li1+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+ and four Mn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and four Mn2+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and three Mn2+ atoms to form distorted corner-sharing OLi2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°.