Materials Data on Na2Li5Sn4 by Materials Project

Abstract

Na2Li5Sn4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 11-coordinate geometry to five Li and six Sn atoms. There are a spread of Na–Li bond distances ranging from 3.01–3.12 Å. There are three shorter (3.34 Å) and three longer (3.56 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a distorted q6 geometry to three equivalent Li and six Sn atoms. All Na–Li bond lengths are 2.88 Å. There are three shorter (3.18 Å) and three longer (3.23 Å) Na–Sn bond lengths. There are five inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Sn atoms. The Li–Li bond length is 2.76 Å. All Li–Sn bond lengths are 3.05 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to one Li and four equivalent Sn atoms. The Li–Li bond length is 2.82 Å. There are one shorter (2.86 Å) and three longer (3.15 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to one Na and four Sn atoms. There are one shorter (2.92 Å) and three longer (3.03 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 11-coordinate geometry to four Na, one Li, and six Sn atoms. There are three shorter (3.15 Å) and three longer (3.25 Å) Li–Sn bond lengths. In the fifth Li site, Li is bonded in a distorted body-centered cubic geometry to three equivalent Na, one Li, and four Sn atoms. There are one shorter (2.94 Å) and three longer (3.00 Å) Li–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to three equivalent Na, seven Li, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the second Sn site, Sn is bonded to four Li atoms to form distorted corner-sharing SnLi4 tetrahedra. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Na and six Li atoms. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Li, and one Sn atom.