Materials Data on Sr3(LiSb)4 by Materials Project

Abstract

Sr3(LiSb)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four Sb+2.50- atoms to form LiSb4 tetrahedra that share a cornercorner with one SrSb6 octahedra, corners with ten equivalent LiSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, and edges with three equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.89 Å) and one longer (2.95 Å) Li–Sb bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are two shorter (3.48 Å) and four longer (3.50 Å) Sr–Sb bond lengths. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.50- atoms to form SrSb6 octahedra that share corners with four equivalent LiSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, and edges with eight equivalent LiSb4 tetrahedra. There are four shorter (3.36 Å) and two longer (3.40 Å) Sr–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to six equivalent Li1+ and three Sr2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to two equivalent Li1+, six Sr2+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å.