DOI: 10.17188/1296233
title: Materials Data on Na3Li6Mn5O9 by Materials Project

description: Na3Li6Mn5O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with six NaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with five MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.74 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with six NaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with five MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.74 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three LiO4 tetrahedra, corners with five MnO4 tetrahedra, edges with six NaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with five MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.54–2.67 Å. There are six inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three NaO6 octahedra, corners with seven MnO4 tetrahedra, edges with three NaO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are two shorter (2.01 Å) and one longer (2.06 Å) Li–O bond lengths. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with two LiO4 tetrahedra, corners with seven MnO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Mn–O bond distances ranging from 2.10–2.27 Å. In the second Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with two LiO4 tetrahedra, corners with seven MnO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 2.10–2.28 Å. In the third Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three NaO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Mn–O bond distances ranging from 2.04–2.19 Å. In the fourth Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three NaO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 2.05–2.19 Å. In the fifth Mn site, Mn is bonded to four O atoms to form distorted MnO4 tetrahedra that share corners with three NaO6 octahedra, corners with three LiO4 tetrahedra, corners with six MnO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Mn–O bond distances ranging from 2.12–2.19 Å. There are nine inequivalent O sites. In the first O site, O is bonded to five Li and two Mn atoms to form distorted OLi5Mn2 pentagonal bipyramids that share corners with two ONa3LiMn2 octahedra, corners with two OLi5Mn2 pentagonal bipyramids, and edges with four OLi6Mn pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 60–76°. In the second O site, O is bonded to five Li and two Mn atoms to form distorted OLi5Mn2 pentagonal bipyramids that share corners with two ONa3LiMn2 octahedra, corners with two OLi5Mn2 pentagonal bipyramids, and edges with four OLi6Mn pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. In the third O site, O is bonded in a 7-coordinate geometry to three Na, two Li, and two Mn atoms. In the fourth O site, O is bonded to three Na, one Li, and two Mn atoms to form distorted ONa3LiMn2 octahedra that share a cornercorner with one ONa3Mn3 octahedra, corners with three OLi5Mn2 pentagonal bipyramids, and an edgeedge with one ONa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded in a 7-coordinate geometry to three Na, two Li, and two Mn atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to three Na and three Mn atoms. In the seventh O site, O is bonded to three Na and three Mn atoms to form distorted ONa3Mn3 octahedra that share a cornercorner with one ONa3LiMn2 octahedra, corners with three OLi5Mn2 pentagonal bipyramids, and an edgeedge with one ONa3LiMn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O site, O is bonded in a 6-coordinate geometry to three Na and three Mn atoms. In the ninth O site, O is bonded to six Li and one Mn atom to form distorted OLi6Mn pentagonal bipyramids that share corners with two ONa3LiMn2 octahedra, corners with two OLi5Mn2 pentagonal bipyramids, and edges with four OLi5Mn2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°.