DOI: 10.17188/1292614
title: Materials Data on Li12Mn2O9 by Materials Project

description: Li12Mn2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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, corners with three LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.21 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two MnO4 tetrahedra, corners with ten LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with three LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra, corners with six LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.05 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 eight LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.21 Å. In the eighth 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, corners with four LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the ninth 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, corners with four LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two MnO4 tetrahedra, corners with eight LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.88–2.18 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO4 tetrahedra, corners with ten LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with three LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.88–1.95 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.87–1.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom. In the second O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form edge-sharing OLi5Mn octahedra. In the third O2- site, O2- is bonded to seven Li1+ atoms to form distorted OLi7 hexagonal pyramids that share an edgeedge with one OLi6Mn hexagonal pyramid and an edgeedge with one OLi5Mn octahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom. In the eighth O2- site, O2- is bonded to six Li1+ and one Mn3+ atom to form distorted OLi6Mn hexagonal pyramids that share an edgeedge with one OLi7 hexagonal pyramid and an edgeedge with one OLi5Mn octahedra. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom.