DOI: 10.17188/1292813
title: Materials Data on Na3LiMn5O9 by Materials Project

description: Na3LiMn5O9 is High Pressure (4-7GPa) Tellurium-derived structured and 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 NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Na–O bond distances ranging from 2.34–2.49 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with five MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three NaO6 octahedra, corners with three MnO6 octahedra, edges with three NaO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Li–O bond distances ranging from 2.05–2.51 Å. There are five inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three NaO6 octahedra, corners with three MnO6 octahedra, edges with three NaO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.38 Å. In the second Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three NaO6 octahedra, corners with three MnO6 octahedra, edges with three NaO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.34 Å. In the third Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.96–2.52 Å. In the fourth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Mn–O bond distances ranging from 1.96–2.51 Å. In the fifth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NaO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mn+2.80+ atoms to form distorted OLiMn5 octahedra that share corners with five ONa3LiMn2 octahedra and edges with eleven OLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. In the second O2- site, O2- is bonded to one Li1+ and five Mn+2.80+ atoms to form OLiMn5 octahedra that share corners with five ONa3LiMn2 octahedra and edges with eleven OLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3LiMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to three Na1+, one Li1+, and two Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3LiMn2 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one Li1+, and two Mn+2.80+ atoms. In the sixth O2- site, O2- is bonded to three Na1+ and three Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the seventh O2- site, O2- is bonded to three Na1+ and three Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded to three Na1+ and three Mn+2.80+ atoms to form a mixture of distorted edge and corner-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded to one Li1+ and five Mn+2.80+ atoms to form distorted OLiMn5 octahedra that share corners with five ONa3LiMn2 octahedra and edges with eleven OLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 6–13°.