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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaZnGe by Materials Project

BaZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of edge and face-sharing BaZn6Ge6 cuboctahedra. All Ba–Zn bond lengths are 3.56 Å. All Ba–Ge bond lengths are 3.56 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.59 Å. Ge is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ZnGe)2 by Materials Project

Ba(ZnGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Ge atoms. All Ba–Zn bond lengths are 3.52 Å. All Ba–Ge bond lengths are 3.50 Å. Zn is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing ZnBa4Ge4 tetrahedra. All Zn–Ge bond lengths are 2.66 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Zn11Ge12 by Materials Project

Ba4Zn11Ge12 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight equivalent Ge atoms. All Ba–Ge bond lengths are 3.61 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Zn and twelve equivalent Ge atoms. All Ba–Zn bond lengths are 3.43 Å. All Ba–Ge bond lengths are 3.63 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four equivalent Ge atoms. All Zn–Ge bond lengths are 2.51 Å. In the second Zn site, Zn is bonded in a 3-coordinate geometry to one Ba and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.56 Å. Ge is bonded in a 3-coordinate geometry to three Ba and three Zn atoms.

36 MATERIALS SCIENCE↗