Materials Data on Li4MnSn2Se7 by Materials Project

Abstract

Li4MnSn2Se7 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 Se2- atoms to form LiSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.54–2.63 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share a cornercorner with one MnSe4 tetrahedra, corners with five SnSe4 tetrahedra, and corners with six LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.52–2.70 Å. In the third Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share a cornercorner with one MnSe4 tetrahedra, corners with five SnSe4 tetrahedra, and corners with six LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.52–2.70 Å. In the fourth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.56–2.62 Å. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight LiSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.53–2.56 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, corners with two equivalent MnSe4 tetrahedra, and corners with nine LiSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, corners with two equivalent MnSe4 tetrahedra, and corners with nine LiSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.52–2.64 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SeLi2MnSn tetrahedra. In the second Se2- site, Se2- is bonded to three Li1+ and one Sn4+ atom to form corner-sharing SeLi3Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SeLi2MnSn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SeLi2MnSn tetrahedra. In the fifth Se2- site, Se2- is bonded to three Li1+ and one Sn4+ atom to form corner-sharing SeLi3Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two Li1+ and two Sn4+ atoms to form corner-sharing SeLi2Sn2 tetrahedra. In the seventh Se2- site, Se2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SeLi2MnSn tetrahedra.