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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2Ge by Materials Project

Ba2Ge is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ge atoms to form a mixture of edge and corner-sharing BaGe4 tetrahedra. There are a spread of Ba–Ge bond distances ranging from 3.36–3.44 Å. In the second Ba site, Ba is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge atoms. There are one shorter (3.40 Å) and two longer (3.64 Å) Ba–Ge bond lengths. Ge is bonded in a 7-coordinate geometry to seven Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ge(TeSe)2 by Materials Project

Ba2Ge(TeSe)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.59–3.83 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.83 Å. There are two shorter (3.39 Å) and two longer (3.48 Å) Ba–Se bond lengths. Ge4+ is bonded in a tetrahedral geometry to two Te2- and two equivalent Se2- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Te bond lengths. Both Ge–Se bond lengths are 2.39 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ge(Sb2S5)2 by Materials Project

Ba2Ge(Sb2S5)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.57 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent SbS5 square pyramids. All Ge–S bond lengths are 2.24 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent GeS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.49–2.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ge4+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗