Materials Data on Li22(VSn)7 by Materials Project

Abstract

Li22(VSn)7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li sites. In the first Li site, Li is bonded to four Li and four Sn atoms to form distorted LiLi4Sn4 tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLi3Sn4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.91 Å) Li–Li bond lengths. There are three shorter (2.82 Å) and one longer (2.87 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.84 Å) and three longer (2.89 Å) Li–Li bond lengths. The Li–V bond length is 3.02 Å. All Li–Sn bond lengths are 2.81 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.86 Å. In the sixth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the seventh Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.82 Å. In the eighth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the ninth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.98 Å. There are one shorter (2.84 Å) and three longer (2.88 Å) Li–V bond lengths. In the tenth Li site, Li is bonded to one Li, four V, and three equivalent Sn atoms to form distorted LiLiV4Sn3 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLiV4Sn3 tetrahedra, and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 3.01 Å. There are three shorter (2.88 Å) and one longer (2.90 Å) Li–V bond lengths. All Li–Sn bond lengths are 3.23 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to one Li, one V, and three equivalent Sn atoms. The Li–Li bond length is 2.85 Å. The Li–V bond length is 2.97 Å. All Li–Sn bond lengths are 2.91 Å. In the twelfth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.99 Å. There are three shorter (2.88 Å) and one longer (2.89 Å) Li–V bond lengths. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six V atoms. There are three shorter (2.80 Å) and three longer (2.84 Å) Li–V bond lengths. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six V and three equivalent Sn atoms. All Li–V bond lengths are 2.81 Å. All Li–Sn bond lengths are 3.30 Å. In the fifteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the sixteenth Li site, Li is bonded in a 4-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.32 Å. All Li–Sn bond lengths are 3.29 Å. In the seventeenth Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Sn atoms. All Li–Li bond lengths are 2.82 Å. There are three shorter (3.19 Å) and three longer (3.35 Å) Li–Sn bond lengths. In the eighteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the nineteenth Li site, Li is bonded to three equivalent Li and four Sn atoms to form distorted LiLi3Sn4 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLi3Sn4 tetrahedra, and faces with three equivalent LiLi4Sn4 tetrahedra. There are three shorter (2.81 Å) and one longer (2.89 Å) Li–Sn bond lengths. In the twentieth Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-first Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-second Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLiV4Sn3 tetrahedra. All Li–V bond lengths are 2.87 Å. The Li–Sn bond length is 2.83 Å. There are seven inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.76 Å) and three longer (2.87 Å) V–Sn bond lengths. In the second V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.90 Å) V–Sn bond lengths. In the third V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.78 Å) and three longer (2.87 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.89 Å) V–Sn bond lengths. In the fifth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the sixth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the seventh V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.85 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Li and four V atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to nine Li and five V atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to ten Li atoms.