DOI: 10.17188/1720389
title: Materials Data on Li4Mn2Fe3Sn3O16 by Materials Project

description: Li4Mn2Fe3Sn3O16 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 three equivalent MnO6 octahedra, corners with four SnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.76–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of Li–O bond distances ranging from 1.83–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four FeO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.07–2.13 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 2.06–2.14 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+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Sn+3.33+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with two equivalent OLiFeSn2 tetrahedra, corners with three OLiMnFeSn trigonal pyramids, and edges with two OLiMnFeSn trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sn+3.33+ atoms to form distorted OLiFeSn2 tetrahedra that share corners with two equivalent OLiMnSn2 tetrahedra and corners with four OLiMnFeSn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sn+3.33+ atom to form distorted OLiFe2Sn tetrahedra that share corners with two equivalent OLiMnFe2 tetrahedra and corners with three equivalent OLiFe2Sn trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom to form distorted OLiMnFeSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnFeSn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom to form distorted OLiMnFeSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnFeSn trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Sn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sn+3.33+ atom to form distorted OLiFe2Sn trigonal pyramids that share corners with four OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, and an edgeedge with one OLiMnFe2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom.