Materials Data on Li4Mn5Sn3O16 by Materials Project

Li4Mn5Sn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.05 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SnO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Mn–O bond distances ranging from 2.07–2.27 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Mn–O bond distances ranging from 2.12–2.25 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.97–2.05 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn+3.20+, and two Sn4+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with four OLiMnSn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn2Sn tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.20+, and two Sn4+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with six OLiMnSn2 tetrahedra and a cornercorner with one OLiMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with six OLiMn2Sn tetrahedra and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMnSn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn2Sn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMnSn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn2Sn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.20+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with eight OLiMnSn2 tetrahedra and an edgeedge with one OLiMn2Sn tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMn2Sn tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Sn4+ atom to form distorted OLiMn2Sn tetrahedra that share corners with four OLiMn2Sn tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 tetrahedra that share corners with four OLiMn2Sn tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, and edges with two OLiMn2Sn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Sn4+ atom.