DOE OSTI2020
Na10Au13Sn4 is beta Uranium-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to four Na, nine Au, and three Sn atoms. There are a spread of Na–Na bond distances ranging from 3.24–3.58 Å. There are a spread of Na–Au bond distances ranging from 3.23–3.41 Å. There are a spread of Na–Sn bond distances ranging from 3.42–3.51 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to three Na, seven Au, and three Sn atoms. The Na–Na bond length is 3.11 Å. There are a spread of Na–Au bond distances ranging from 3.21–3.44 Å. All Na–Sn bond lengths are 3.38 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to two equivalent Na, seven Au, and three Sn atoms. There are a spread of Na–Au bond distances ranging from 3.15–3.27 Å. There are one shorter (3.36 Å) and two longer (3.48 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 10-coordinate geometry to three Na, seven Au, and three Sn atoms. The Na–Na bond length is 3.32 Å. There are a spread of Na–Au bond distances ranging from 3.17–3.35 Å. There are two shorter (3.40 Å) and one longer (3.45 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a 11-coordinate geometry to nine Au and two equivalent Sn atoms. There are a spread of Na–Au bond distances ranging from 3.17–3.24 Å. Both Na–Sn bond lengths are 3.22 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to five Na, eight Au, and two equivalent Sn atoms. There are one shorter (2.99 Å) and two longer (3.42 Å) Na–Na bond lengths. There are four shorter (3.28 Å) and four longer (3.35 Å) Na–Au bond lengths. Both Na–Sn bond lengths are 3.37 Å. In the seventh Na site, Na is bonded in a 10-coordinate geometry to three Na, ten Au, and two equivalent Sn atoms. The Na–Na bond length is 3.20 Å. There are a spread of Na–Au bond distances ranging from 3.17–3.43 Å. Both Na–Sn bond lengths are 3.56 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to one Na, four equivalent Au, and two equivalent Sn atoms. All Na–Au bond lengths are 3.08 Å. Both Na–Sn bond lengths are 3.22 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to three Na, four equivalent Au, and two equivalent Sn atoms. All Na–Au bond lengths are 3.04 Å. Both Na–Sn bond lengths are 3.19 Å. There are eight inequivalent Au sites. In the first Au site, Au is bonded to twelve Au atoms to form AuAu12 cuboctahedra that share corners with four equivalent SnNa7Au5 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.85–2.88 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Sn atoms. There are a spread of Au–Au bond distances ranging from 2.87–3.24 Å. There are one shorter (2.73 Å) and one longer (2.83 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Sn atom. The Au–Sn bond length is 2.70 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Sn atom. The Au–Sn bond length is 2.69 Å. In the fifth Au site, Au is bonded to seven Na, three Au, and two Sn atoms to form distorted AuNa7Sn2Au3 cuboctahedra that share a cornercorner with one AuNa7Sn2Au3 cuboctahedra, corners with two equivalent SnNa7Au5 cuboctahedra, edges with three equivalent AuNa7Sn2Au3 cuboctahedra, faces with two equivalent AuNa7Sn2Au3 cuboctahedra, and faces with two equivalent SnNa7Au5 cuboctahedra. There are one shorter (2.94 Å) and one longer (2.99 Å) Au–Au bond lengths. There are one shorter (2.81 Å) and one longer (2.93 Å) Au–Sn bond lengths. In the sixth Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Sn atom. The Au–Sn bond length is 2.72 Å. In the seventh Au site, Au is bonded in a 6-coordinate geometry to three Na, five Au, and two equivalent Sn atoms. The Au–Au bond length is 2.77 Å. Both Au–Sn bond lengths are 3.09 Å. In the eighth Au site, Au is bonded in a 12-coordinate geometry to seven Na, three Au, and two Sn atoms. The Au–Au bond length is 3.06 Å. There are one shorter (2.73 Å) and one longer (2.80 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to seven Na and five Au atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six Na and six Au atoms. In the third Sn site, Sn is bonded to seven Na and five Au atoms to form distorted SnNa7Au5 cuboctahedra that share corners with five AuAu12 cuboctahedra, edges with two equivalent SnNa7Au5 cuboctahedra, and faces with four equivalent AuNa7Sn2Au3 cuboctahedra.