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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Sn4Au by Materials Project

K3AuSn4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to two equivalent Au and four equivalent Sn atoms. Both K–Au bond lengths are 3.58 Å. There are two shorter (3.71 Å) and two longer (3.92 Å) K–Sn bond lengths. In the second K site, K is bonded in a 1-coordinate geometry to one Au and eight Sn atoms. The K–Au bond length is 3.39 Å. There are a spread of K–Sn bond distances ranging from 3.71–3.97 Å. Au is bonded in a 8-coordinate geometry to four K and four Sn atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four equivalent K and one Au atom. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six K and one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(SnAu2)2 by Materials Project

KAu4Sn2 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent Au atoms. There are four shorter (3.46 Å) and four longer (3.57 Å) K–Au bond lengths. Au is bonded in a 10-coordinate geometry to two equivalent K, four equivalent Au, and four equivalent Sn atoms. There are a spread of Au–Au bond distances ranging from 2.80–3.08 Å. There are a spread of Au–Sn bond distances ranging from 2.82–3.04 Å. Sn is bonded in a 8-coordinate geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Sn3Au2)2 by Materials Project

K(Au2Sn3)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to eight Au and six Sn atoms. There are four shorter (3.68 Å) and four longer (3.73 Å) K–Au bond lengths. There are four shorter (3.62 Å) and two longer (3.64 Å) K–Sn bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to two equivalent K, one Au, and six Sn atoms. The Au–Au bond length is 2.96 Å. There are two shorter (2.84 Å) and four longer (2.93 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to two equivalent K, one Au, and six Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.85–2.91 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to one K and four Au atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to one K, four Au, and one Sn atom. The Sn–Sn bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(SnAu)3 by Materials Project

K(AuSn)3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (3.47 Å) and four longer (3.62 Å) K–Au bond lengths. All K–Sn bond lengths are 3.59 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to three equivalent K, three equivalent Au, and four Sn atoms. There are two shorter (2.92 Å) and one longer (3.30 Å) Au–Au bond lengths. There are a spread of Au–Sn bond distances ranging from 2.81–2.93 Å. In the second Au site, Au is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.91–2.98 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent K and four Au atoms. In the second Sn site, Sn is bonded to seven Au atoms to form distorted edge-sharing SnAu7 hexagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K23(Sn3Au4)3 by Materials Project

K23(Au4Sn3)3 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to four Au and two Sn atoms. There are a spread of K–Au bond distances ranging from 3.17–3.72 Å. There are one shorter (3.74 Å) and one longer (3.85 Å) K–Sn bond lengths. In the second K site, K is bonded in a 3-coordinate geometry to two equivalent Au and three Sn atoms. There are one shorter (3.38 Å) and one longer (3.45 Å) K–Au bond lengths. There are a spread of K–Sn bond distances ranging from 3.56–4.09 Å. In the third K site, K is bonded in a 4-coordinate geometry to four equivalent Au atoms. All K–Au bond lengths are 3.42 Å. In the fourth K site, K is bonded in a 3-coordinate geometry to two equivalent Au and two equivalent Sn atoms. Both K–Au bond lengths are 3.48 Å. There are one shorter (3.44 Å) and one longer (4.06 Å) K–Sn bond lengths. In the fifth K site, K is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All K–Sn bond lengths are 3.95 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 7-coordinate geometry to five K and two Sn atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 7-coordinate geometry to five K and two Sn atoms. There are one shorter (2.75 Å) and one longer (2.81 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted tetrahedral geometry to four equivalent Au atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six K and three Au atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to eight K and two equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K12Sn4Au21 by Materials Project

K12Au21Sn4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two K1+ and ten Au1- atoms. There are one shorter (3.51 Å) and one longer (3.64 Å) K–K bond lengths. There are a spread of K–Au bond distances ranging from 3.41–3.99 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent K1+ and twelve Au1- atoms. There are a spread of K–Au bond distances ranging from 3.47–3.88 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to one K1+ and ten Au1- atoms. The K–K bond length is 3.62 Å. There are a spread of K–Au bond distances ranging from 3.28–3.84 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to ten Au1- atoms. There are a spread of K–Au bond distances ranging from 3.27–4.00 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent K1+ and eight Au1- atoms. There are four shorter (3.83 Å) and four longer (3.91 Å) K–Au bond lengths. In the sixth K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are a spread of K–Au bond distances ranging from 3.60–3.73 Å. There are eight inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six K1+ and six Au1- atoms to form AuK6Au6 cuboctahedra that share corners with two equivalent AuK6Au6 cuboctahedra, a cornercorner with one SnAu4 trigonal pyramid, edges with two equivalent AuK6Au6 cuboctahedra, and a faceface with one AuK6Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.85–3.09 Å. In the second Au1- site, Au1- is bonded in a 1-coordinate geometry to six K1+, three Au1-, and one Sn+2.25+ atom. There are a spread of Au–Au bond distances ranging from 2.83–2.85 Å. The Au–Sn bond length is 2.70 Å. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to six K1+ and six Au1- atoms. There are a spread of Au–Au bond distances ranging from 2.84–2.95 Å. In the fourth Au1- site, Au1- is bonded in a 4-coordinate geometry to four K1+ and four Sn+2.25+ atoms. There are two shorter (2.82 Å) and two longer (2.89 Å) Au–Sn bond lengths. In the fifth Au1- site, Au1- is bonded in a 10-coordinate geometry to six K1+, three Au1-, and one Sn+2.25+ atom. The Au–Sn bond length is 2.70 Å. In the sixth Au1- site, Au1- is bonded to six K1+ and six Au1- atoms to form AuK6Au6 cuboctahedra that share corners with two equivalent AuK6Au6 cuboctahedra, corners with two equivalent SnAu4 trigonal pyramids, and edges with four AuK6Au6 cuboctahedra. Both Au–Au bond lengths are 2.83 Å. In the seventh Au1- site, Au1- is bonded in a 10-coordinate geometry to six K1+, three Au1-, and one Sn+2.25+ atom. The Au–Au bond length is 2.80 Å. The Au–Sn bond length is 2.71 Å. In the eighth Au1- site, Au1- is bonded in a 1-coordinate geometry to six K1+, three Au1-, and one Sn+2.25+ atom. The Au–Sn bond length is 2.70 Å. There are two inequivalent Sn+2.25+ sites. In the first Sn+2.25+ site, Sn+2.25+ is bonded to four Au1- atoms to form distorted SnAu4 trigonal pyramids that share corners with three AuK6Au6 cuboctahedra and a cornercorner with one SnAu4 trigonal pyramid. In the second Sn+2.25+ site, Sn+2.25+ is bonded in a rectangular see-saw-like geometry to four Au1- atoms.

36 MATERIALS SCIENCE↗