DOI: 10.17188/1689552
title: Materials Data on Na26Ge14Au41 by Materials Project

description: Na26Au41Ge14 is beta Uranium-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to three Na, nine Au, and three Ge atoms. There are a spread of Na–Na bond distances ranging from 3.09–3.58 Å. There are a spread of Na–Au bond distances ranging from 3.09–3.42 Å. There are one shorter (3.32 Å) and two longer (3.33 Å) Na–Ge bond lengths. In the second Na site, Na is bonded in a 7-coordinate geometry to two equivalent Na, eleven Au, and two equivalent Ge atoms. Both Na–Na bond lengths are 3.02 Å. There are a spread of Na–Au bond distances ranging from 3.11–3.36 Å. Both Na–Ge bond lengths are 3.31 Å. In the third Na site, Na is bonded in a 11-coordinate geometry to two equivalent Na, ten Au, and three Ge atoms. Both Na–Na bond lengths are 3.06 Å. There are a spread of Na–Au bond distances ranging from 3.12–3.23 Å. There are one shorter (3.18 Å) and two longer (3.28 Å) Na–Ge bond lengths. In the fourth Na site, Na is bonded in a 9-coordinate geometry to two equivalent Na, nine Au, and four Ge atoms. Both Na–Na bond lengths are 3.11 Å. There are a spread of Na–Au bond distances ranging from 3.08–3.19 Å. There are two shorter (3.16 Å) and two longer (3.32 Å) Na–Ge bond lengths. In the fifth Na site, Na is bonded in a 7-coordinate geometry to one Na and seven Au atoms. There are a spread of Na–Au bond distances ranging from 3.09–3.25 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to four Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.26 Å. There are a spread of Na–Au bond distances ranging from 3.14–3.48 Å. There are one shorter (3.26 Å) and two longer (3.45 Å) Na–Ge bond lengths. In the seventh Na site, Na is bonded in a 5-coordinate geometry to four Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.29 Å. There are a spread of Na–Au bond distances ranging from 3.14–3.57 Å. There are two shorter (3.31 Å) and one longer (3.37 Å) Na–Ge bond lengths. There are nine inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.92 Å. The Au–Ge bond length is 2.56 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.84 Å. The Au–Ge bond length is 2.55 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. There are a spread of Au–Au bond distances ranging from 2.86–3.03 Å. There are one shorter (2.59 Å) and one longer (2.64 Å) Au–Ge bond lengths. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.92 Å. The Au–Ge bond length is 2.57 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. Both Au–Au bond lengths are 2.86 Å. There are a spread of Au–Ge bond distances ranging from 2.61–2.90 Å. In the sixth Au site, Au is bonded in a cuboctahedral geometry to twelve Au atoms. In the seventh Au site, Au is bonded in a 3-coordinate geometry to seven Na, five Au, and two equivalent Ge atoms. There are one shorter (2.73 Å) and four longer (3.09 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 3.25 Å. In the eighth Au site, Au is bonded in a 3-coordinate geometry to seven Na, five Au, and two equivalent Ge atoms. The Au–Au bond length is 2.80 Å. Both Au–Ge bond lengths are 3.23 Å. In the ninth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. The Au–Au bond length is 2.91 Å. There are one shorter (2.58 Å) and one longer (2.70 Å) Au–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three Na, four equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to five Na and six Au atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to four Na and five Au atoms. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to six Na and six Au atoms.