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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSbAu by Materials Project

BaAuSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1+ and five equivalent Sb3- atoms to form a mixture of distorted corner and face-sharing BaSb5Au6 trigonal bipyramids. All Ba–Au bond lengths are 3.71 Å. There are three shorter (3.28 Å) and two longer (3.45 Å) Ba–Sb bond lengths. Au1+ is bonded in a distorted body-centered cubic geometry to six equivalent Ba2+ and two equivalent Au1+ atoms. Both Au–Au bond lengths are 3.45 Å. Sb3- is bonded to five equivalent Ba2+ atoms to form a mixture of corner and edge-sharing SbBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSbAu by Materials Project

BaAuSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1+ and six equivalent Sb3- atoms to form a mixture of edge and face-sharing BaSb6Au6 cuboctahedra. All Ba–Au bond lengths are 3.67 Å. All Ba–Sb bond lengths are 3.67 Å. Au1+ is bonded in a distorted trigonal planar geometry to six equivalent Ba2+ and three equivalent Sb3- atoms. All Au–Sb bond lengths are 2.80 Å. Sb3- is bonded in a distorted trigonal planar geometry to six equivalent Ba2+ and three equivalent Au1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SbAu)2 by Materials Project

Ba(AuSb)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to eight Au1- and two equivalent Sb atoms. There are a spread of Ba–Au bond distances ranging from 3.45–4.01 Å. Both Ba–Sb bond lengths are 3.63 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 10-coordinate geometry to four equivalent Ba2+, two equivalent Au1-, and four equivalent Sb atoms. Both Au–Au bond lengths are 3.09 Å. There are one shorter (2.86 Å) and three longer (2.87 Å) Au–Sb bond lengths. In the second Au1- site, Au1- is bonded in a 9-coordinate geometry to four equivalent Ba2+ and five Sb atoms. There are a spread of Au–Sb bond distances ranging from 2.75–2.94 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to four equivalent Au1- atoms to form a mixture of corner and edge-sharing SbAu4 tetrahedra. In the second Sb site, Sb is bonded in a 5-coordinate geometry to two equivalent Ba2+ and five Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SbAu by Materials Project

Ba2AuSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to four equivalent Au1- and four equivalent Sb3- atoms. All Ba–Au bond lengths are 3.60 Å. All Ba–Sb bond lengths are 3.60 Å. Au1- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗