Materials Data on Li4MnGe2S7 by Materials Project

Abstract

Li4MnGe2S7 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.47 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with five LiS4 tetrahedra, and corners with five GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.53 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, corners with five GeS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.54 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.38–2.43 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and corners with ten LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.19–2.34 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with three equivalent MnS4 tetrahedra, and corners with eight LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.31 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing SLi3Ge tetrahedra. In the fourth S2- site, S2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing SLi3Ge tetrahedra. In the fifth S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra. In the sixth S2- site, S2- is bonded to two Li1+ and two Ge4+ atoms to form corner-sharing SLi2Ge2 tetrahedra. In the seventh S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra.