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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiAg2Sn by Materials Project

LiAg2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent Sn atoms. All Li–Ag bond lengths are 2.90 Å. All Li–Sn bond lengths are 3.35 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Ag–Sn bond lengths are 2.90 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgSn by Materials Project

AgLi2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Sn atoms. All Li–Ag bond lengths are 2.83 Å. All Li–Sn bond lengths are 2.83 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgSn by Materials Project

AgLi2Sn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent Ag and four equivalent Sn atoms to form distorted LiAg6Sn4 tetrahedra that share corners with twelve equivalent SnLi4Ag4 tetrahedra, corners with eighteen LiAg4 tetrahedra, faces with four equivalent SnLi4Ag4 tetrahedra, and faces with sixteen LiAg6Sn4 tetrahedra. All Li–Ag bond lengths are 3.30 Å. All Li–Sn bond lengths are 2.86 Å. In the second Li site, Li is bonded to four equivalent Ag atoms to form distorted LiAg4 tetrahedra that share corners with four equivalent SnLi4Ag4 tetrahedra, corners with twenty-four LiAg6Sn4 tetrahedra, edges with six equivalent SnLi4Ag4 tetrahedra, and faces with four equivalent LiAg6Sn4 tetrahedra. All Li–Ag bond lengths are 2.86 Å. Ag is bonded in a 4-coordinate geometry to ten Li and four equivalent Sn atoms. All Ag–Sn bond lengths are 2.86 Å. Sn is bonded to four equivalent Li and four equivalent Ag atoms to form distorted SnLi4Ag4 tetrahedra that share corners with sixteen LiAg6Sn4 tetrahedra, edges with six equivalent LiAg4 tetrahedra, edges with twelve equivalent SnLi4Ag4 tetrahedra, and faces with four equivalent LiAg6Sn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ag3Sn2 by Materials Project

LiAg2Li2AgSn2 crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three LiAg2 sheets oriented in the (0, 0, 1) direction and one Li2AgSn2 framework. In each LiAg2 sheet, Li is bonded to four Ag atoms to form distorted corner-sharing LiAg4 tetrahedra. There are one shorter (2.85 Å) and three longer (2.88 Å) Li–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to three equivalent Li atoms. In the second Ag site, Ag is bonded in a distorted single-bond geometry to one Li atom. In the Li2AgSn2 framework, there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to one Ag and four Sn atoms. The Li–Ag bond length is 2.86 Å. There are one shorter (2.86 Å) and three longer (2.87 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 7-coordinate geometry to three equivalent Ag and four Sn atoms. All Li–Ag bond lengths are 2.88 Å. There are one shorter (2.88 Å) and three longer (2.90 Å) Li–Sn bond lengths. Ag is bonded to four Li atoms to form distorted AgLi4 tetrahedra that share corners with four equivalent SnLi4 tetrahedra, corners with six equivalent AgLi4 tetrahedra, and edges with three equivalent SnLi4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Li atoms. In the second Sn site, Sn is bonded to four Li atoms to form distorted SnLi4 tetrahedra that share corners with four equivalent AgLi4 tetrahedra, corners with six equivalent SnLi4 tetrahedra, and edges with three equivalent AgLi4 tetrahedra.

36 MATERIALS SCIENCE↗