DOE OSTI2020
Li4(CdSb)5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb+2.80- atoms to form LiSb4 tetrahedra that share corners with four CdSb4 tetrahedra, corners with nine LiSb4 tetrahedra, and edges with six CdSb4 tetrahedra. There are three shorter (2.89 Å) and one longer (2.97 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to four Sb+2.80- atoms to form LiSb4 tetrahedra that share corners with four CdSb4 tetrahedra, corners with twelve LiSb4 tetrahedra, and edges with six CdSb4 tetrahedra. There are three shorter (2.88 Å) and one longer (2.93 Å) Li–Sb bond lengths. In the third Li1+ site, Li1+ is bonded to four Sb+2.80- atoms to form LiSb4 tetrahedra that share corners with four CdSb4 tetrahedra, corners with twelve LiSb4 tetrahedra, and edges with six CdSb4 tetrahedra. There are three shorter (2.89 Å) and one longer (2.93 Å) Li–Sb bond lengths. In the fourth Li1+ site, Li1+ is bonded to four Sb+2.80- atoms to form LiSb4 tetrahedra that share corners with four CdSb4 tetrahedra, corners with nine LiSb4 tetrahedra, and edges with six CdSb4 tetrahedra. There are one shorter (2.89 Å) and three longer (2.91 Å) Li–Sb bond lengths. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share corners with four LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with three equivalent LiSb4 tetrahedra. There are one shorter (2.85 Å) and three longer (2.91 Å) Cd–Sb bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share corners with three equivalent LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with six LiSb4 tetrahedra. There are one shorter (2.87 Å) and three longer (2.93 Å) Cd–Sb bond lengths. In the third Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share corners with four LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with six LiSb4 tetrahedra. There are one shorter (2.88 Å) and three longer (2.90 Å) Cd–Sb bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share corners with four LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with six LiSb4 tetrahedra. All Cd–Sb bond lengths are 2.90 Å. In the fifth Cd2+ site, Cd2+ is bonded to four Sb+2.80- atoms to form CdSb4 tetrahedra that share a cornercorner with one LiSb4 tetrahedra, corners with twelve CdSb4 tetrahedra, and edges with three equivalent LiSb4 tetrahedra. There are three shorter (2.87 Å) and one longer (2.99 Å) Cd–Sb bond lengths. There are five inequivalent Sb+2.80- sites. In the first Sb+2.80- site, Sb+2.80- is bonded in a body-centered cubic geometry to four Li1+ and four Cd2+ atoms. In the second Sb+2.80- site, Sb+2.80- is bonded in a body-centered cubic geometry to four Li1+ and four Cd2+ atoms. In the third Sb+2.80- site, Sb+2.80- is bonded in a body-centered cubic geometry to four Li1+ and four Cd2+ atoms. In the fourth Sb+2.80- site, Sb+2.80- is bonded in a distorted pentagonal planar geometry to one Li1+ and four Cd2+ atoms. In the fifth Sb+2.80- site, Sb+2.80- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Cd2+ atoms.