DOI: 10.17188/1715121
title: Materials Data on Li9Mn(SiO5)2 by Materials Project

description: Li9Mn(SiO5)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.93 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.85–2.14 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. In the fourth 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 1.90–2.38 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.14 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.84–2.22 Å. In the eleventh 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 1.80–2.18 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. In the sixteenth 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 1.96–2.17 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the eighteenth 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 1.88–2.64 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.05 Å. In the second Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.10 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven LiO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven LiO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si tetrahedra that share a cornercorner with one OLi5Mn pentagonal pyramid and corners with two equivalent OLi3Si trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and two Mn3+ atoms to form distorted OLi3Mn2 trigonal bipyramids that share corners with two OLi4Mn trigonal bipyramids, an edgeedge with one OLi5Mn pentagonal pyramid, and an edgeedge with one OLi4Si trigonal bipyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Li1+ and one Mn3+ atom to form corner-sharing OLi4Mn trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent OLi5Mn pentagonal pyramids, a cornercorner with one OLi3Mn2 trigonal bipyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn3+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si trigonal pyramids that share a cornercorner with one OLi5Mn pentagonal pyramid and corners with two equivalent OLi3Si tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Mn3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn pentagonal pyramids that share a cornercorner with one OLi3Si tetrahedra, corners with two equivalent OLi4Si trigonal bipyramids, a cornercorner with one OLi3Si trigonal pyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom.