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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaGeAu3 by Materials Project

NaAu3Ge crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve equivalent Au1- atoms. There are a spread of Na–Au bond distances ranging from 3.13–3.40 Å. Au1- is bonded in a 12-coordinate geometry to four equivalent Na1+, six equivalent Au1-, and two equivalent Ge2+ atoms. There are a spread of Au–Au bond distances ranging from 2.93–3.12 Å. There are one shorter (2.57 Å) and one longer (2.71 Å) Au–Ge bond lengths. Ge2+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGeAu by Materials Project

NaAuGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are two shorter (3.06 Å) and four longer (3.18 Å) Na–Au bond lengths. There are two shorter (3.28 Å) and four longer (3.38 Å) Na–Ge bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are four shorter (3.23 Å) and two longer (3.44 Å) Na–Au bond lengths. There are four shorter (3.14 Å) and two longer (3.15 Å) Na–Ge bond lengths. Au is bonded in a 10-coordinate geometry to six Na, one Au, and three equivalent Ge atoms. The Au–Au bond length is 2.99 Å. All Au–Ge bond lengths are 2.63 Å. Ge is bonded in a 10-coordinate geometry to six Na, three equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na26Ge14Au41 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na26(Ge3Au8)5 by Materials Project

Na26(Au8Ge3)5 is alpha-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are eleven 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 3.06–3.56 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.36 Å. There are a spread of Na–Ge bond distances ranging from 3.27–3.35 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to two Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.46 Å. There are a spread of Na–Au bond distances ranging from 3.09–3.38 Å. There are a spread of Na–Ge bond distances ranging from 3.27–3.38 Å. In the third Na site, Na is bonded in a 10-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 3.10–3.21 Å. There are a spread of Na–Ge bond distances ranging from 3.19–3.27 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to nine Au and four Ge atoms. There are a spread of Na–Au bond distances ranging from 3.08–3.27 Å. There are two shorter (3.11 Å) and two longer (3.27 Å) Na–Ge bond lengths. In the fifth Na site, Na is bonded in a 11-coordinate geometry to two equivalent Na, eight Au, and five Ge atoms. Both Na–Na bond lengths are 3.16 Å. There are four shorter (3.10 Å) and four longer (3.17 Å) Na–Au bond lengths. There are a spread of Na–Ge bond distances ranging from 3.10–3.18 Å. In the sixth Na site, Na is bonded in a 11-coordinate geometry to two Na, ten Au, and three Ge atoms. Both Na–Na bond lengths are 3.00 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.33 Å. There are one shorter (3.18 Å) and two longer (3.41 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 3.31 Å. There are a spread of Na–Au bond distances ranging from 3.13–3.53 Å. There are one shorter (3.26 Å) and two longer (3.35 Å) Na–Ge bond lengths. In the eighth Na site, Na is bonded in a 5-coordinate geometry to one Na, nine Au, and two equivalent Ge atoms. There are a spread of Na–Au bond distances ranging from 3.13–3.50 Å. Both Na–Ge bond lengths are 3.41 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to four Na, eight Au, and four Ge atoms. The Na–Na bond length is 3.49 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.49 Å. There are a spread of Na–Ge bond distances ranging from 3.25–3.58 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to one Na, seven Au, and three Ge atoms. There are a spread of Na–Au bond distances ranging from 3.08–3.28 Å. There are one shorter (3.27 Å) and two longer (3.37 Å) Na–Ge bond lengths. In the eleventh Na site, Na is bonded in a 7-coordinate geometry to seven Au and three Ge atoms. There are a spread of Na–Au bond distances ranging from 3.09–3.25 Å. There are one shorter (3.36 Å) and two longer (3.37 Å) Na–Ge bond lengths. There are fourteen 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 2.87 Å. The Au–Ge bond length is 2.55 Å. In the second 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 2.88 Å. The Au–Ge bond length is 2.56 Å. In the third 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 2.88 Å. The Au–Ge bond length is 2.53 Å. 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 2.90 Å. The Au–Ge bond length is 2.55 Å. In the fifth 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 2.92 Å. The Au–Ge bond length is 2.55 Å. In the sixth Au site, Au is bonded to twelve Au atoms to form AuAu12 cuboctahedra that share corners with two equivalent GeNa6Au6 cuboctahedra. In the seventh Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.82 Å) and two longer (2.89 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.61–2.96 Å. In the eighth 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 2.82–3.09 Å. There are one shorter (2.59 Å) and one longer (2.82 Å) Au–Ge bond lengths. In the ninth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.59–2.90 Å. In the tenth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.91 Å) and one longer (2.95 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.60–2.88 Å. In the eleventh Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. There are one shorter (2.90 Å) and one longer (3.02 Å) Au–Au bond lengths. There are one shorter (2.55 Å) and one longer (2.68 Å) Au–Ge bond lengths. In the twelfth 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 3.08 Å. There are one shorter (2.56 Å) and one longer (2.64 Å) Au–Ge bond lengths. In the thirteenth Au site, Au is bonded in a 3-coordinate geometry to seven Na, five Au, and two Ge atoms. The Au–Au bond length is 2.75 Å. There are one shorter (3.16 Å) and one longer (3.21 Å) Au–Ge bond lengths. In the fourteenth Au site, Au is bonded in a 1-coordinate geometry to seven Na, four equivalent Au, and one Ge atom. The Au–Ge bond length is 2.49 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to six Na and five Au atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to six 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. In the fifth Ge site, Ge is bonded to six Na and six Au atoms to form distorted GeNa6Au6 cuboctahedra that share a cornercorner with one AuAu12 cuboctahedra and an edgeedge with one GeNa6Au6 cuboctahedra. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to seven Na and five Au atoms. In the seventh Ge site, Ge is bonded in a 12-coordinate geometry to three Na, four Au, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

36 MATERIALS SCIENCE↗