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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaLi5Sn4 by Materials Project

NaLi5Sn4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na is bonded in a 10-coordinate geometry to seven Li and three equivalent Sn atoms. There are a spread of Na–Li bond distances ranging from 2.90–3.19 Å. All Na–Sn bond lengths are 3.22 Å. There are five inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to three equivalent Na, one Li, and four Sn atoms. The Li–Li bond length is 2.72 Å. There are one shorter (2.85 Å) and three longer (3.02 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Sn atoms. All Li–Sn bond lengths are 3.10 Å. In the third Li site, Li is bonded to one Na and four Sn atoms to form distorted corner-sharing LiNaSn4 tetrahedra. There are three shorter (2.98 Å) and one longer (3.09 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a distorted body-centered cubic geometry to three equivalent Na, one Li, and four Sn atoms. The Li–Li bond length is 2.63 Å. There are one shorter (2.79 Å) and three longer (3.04 Å) Li–Sn bond lengths. In the fifth Li site, Li is bonded in a 3-coordinate geometry to one Li and six Sn atoms. There are three shorter (3.12 Å) and three longer (3.29 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 2.84 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. All Sn–Sn bond lengths are 3.03 Å. In the third Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three equivalent Li and four Sn atoms. The Sn–Sn bond length is 2.93 Å. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Li and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Li5Sn4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi2Sn by Materials Project

NaLi2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to two equivalent Li and four equivalent Sn atoms. Both Na–Li bond lengths are 2.92 Å. All Na–Sn bond lengths are 3.14 Å. Li is bonded in a distorted single-bond geometry to one Na and one Sn atom. The Li–Sn bond length is 2.74 Å. Sn is bonded to four equivalent Na and two equivalent Li atoms to form a mixture of distorted edge and corner-sharing SnNa4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi2Sn by Materials Project

NaLi2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Sn atoms. All Na–Li bond lengths are 3.00 Å. All Na–Sn bond lengths are 3.46 Å. Li is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Sn atoms. All Li–Sn bond lengths are 3.00 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Na and eight equivalent Li atoms.

36 MATERIALS SCIENCE↗