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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiSnAu by Materials Project

LiAuSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to two equivalent Li, six equivalent Au, and six equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing LiLi2Sn6Au6 cuboctahedra. Both Li–Li bond lengths are 3.07 Å. All Li–Au bond lengths are 3.14 Å. All Li–Sn bond lengths are 3.14 Å. Au is bonded in a 11-coordinate geometry to six equivalent Li and five equivalent Sn atoms. There are three shorter (2.74 Å) and two longer (3.07 Å) Au–Sn bond lengths. Sn is bonded in a 11-coordinate geometry to six equivalent Li and five equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SnAu by Materials Project

Li2AuSn 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 four equivalent Au atoms to form distorted corner-sharing LiAu4 tetrahedra. All Li–Au bond lengths are 2.84 Å. In the second Li site, Li is bonded to four equivalent Sn atoms to form distorted corner-sharing LiSn4 tetrahedra. All Li–Sn bond lengths are 2.84 Å. Au is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Au–Sn bond lengths are 2.84 Å. Sn is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn4Au3 by Materials Project

LiAu3Sn4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li is bonded to four Au and six Sn atoms to form distorted LiSn6Au4 tetrahedra that share corners with three equivalent SnAu4 tetrahedra and faces with six equivalent LiSn6Au4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.83 Å) Li–Au bond lengths. There are three shorter (3.18 Å) and three longer (3.22 Å) Li–Sn bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to one Li, one Au, and six Sn atoms. The Au–Au bond length is 2.93 Å. There are three shorter (2.84 Å) and three longer (2.96 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 8-coordinate geometry to one Au and seven Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.81–3.10 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to three equivalent Li and five Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.74–2.85 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Li and four Au atoms. In the second Sn site, Sn is bonded to four Au atoms to form SnAu4 tetrahedra that share corners with three equivalent LiSn6Au4 tetrahedra and corners with six equivalent SnAu4 tetrahedra. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Li and four Au atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sn2Au by Materials Project

Li2AuSn2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. Au is bonded in a body-centered cubic geometry to four equivalent Li and four Sn atoms. All Au–Sn bond lengths are 2.78 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Li bond lengths are 3.03 Å. Both Sn–Sn bond lengths are 3.00 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Li bond lengths are 3.03 Å. Both Sn–Au bond lengths are 2.78 Å. Both Sn–Sn bond lengths are 3.00 Å. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Au bond lengths are 2.78 Å. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗