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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GeAu3 by Materials Project

Au3Ge is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Au1- and four equivalent Ge3+ atoms to form a mixture of distorted edge, corner, and face-sharing AuGe4Au4 tetrahedra. All Au–Au bond lengths are 2.88 Å. All Au–Ge bond lengths are 2.88 Å. In the second Au1- site, Au1- is bonded in a distorted body-centered cubic geometry to eight equivalent Au1- atoms. Ge3+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeAu3 by Materials Project

Au3Ge crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to twelve Au1- atoms to form a mixture of face, edge, and corner-sharing AuAu12 cuboctahedra. There are six shorter (2.96 Å) and six longer (2.98 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded to nine Au1- and three equivalent Ge3+ atoms to form distorted AuGe3Au9 cuboctahedra that share corners with eighteen equivalent AuGe3Au9 cuboctahedra, edges with twelve AuAu12 cuboctahedra, and faces with fourteen AuAu12 cuboctahedra. All Au–Au bond lengths are 2.96 Å. All Au–Ge bond lengths are 2.95 Å. Ge3+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Au by Materials Project

AuGe3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Au is bonded to twelve Ge atoms to form AuGe12 cuboctahedra that share corners with four equivalent AuGe12 cuboctahedra, edges with eight equivalent AuGe12 cuboctahedra, edges with sixteen equivalent GeGe8Au4 cuboctahedra, faces with four equivalent AuGe12 cuboctahedra, and faces with eight equivalent GeGe8Au4 cuboctahedra. There are four shorter (2.95 Å) and eight longer (3.07 Å) Au–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Au and eight Ge atoms to form distorted GeGe8Au4 cuboctahedra that share corners with twelve equivalent GeGe8Au4 cuboctahedra, edges with eight equivalent AuGe12 cuboctahedra, edges with eight equivalent GeGe8Au4 cuboctahedra, faces with four equivalent AuGe12 cuboctahedra, and faces with ten equivalent GeGe8Au4 cuboctahedra. There are four shorter (2.95 Å) and four longer (3.07 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a square co-planar geometry to four equivalent Au and eight equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeAu3 by Materials Project

Au3Ge is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au1- is bonded to eight equivalent Au1- and four equivalent Ge3+ atoms to form distorted AuGe4Au8 cuboctahedra that share corners with four equivalent GeAu12 cuboctahedra, corners with fourteen equivalent AuGe4Au8 cuboctahedra, edges with six equivalent GeAu12 cuboctahedra, edges with twelve equivalent AuGe4Au8 cuboctahedra, faces with four equivalent GeAu12 cuboctahedra, and faces with sixteen equivalent AuGe4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.87–3.07 Å. There are two shorter (2.88 Å) and two longer (3.07 Å) Au–Ge bond lengths. Ge3+ is bonded to twelve equivalent Au1- atoms to form GeAu12 cuboctahedra that share corners with six equivalent GeAu12 cuboctahedra, corners with twelve equivalent AuGe4Au8 cuboctahedra, edges with eighteen equivalent AuGe4Au8 cuboctahedra, faces with eight equivalent GeAu12 cuboctahedra, and faces with twelve equivalent AuGe4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗