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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCu2GeS4 by Materials Project

BaCu2GeS4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.27 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.41 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.27 Å) Ge–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Cu1+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2Cu2Ge trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCu6(GeS4)2 by Materials Project

BaCu6(GeS4)2 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.43 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.44 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.33 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.37 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with eight CuS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.29 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with eight CuS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.27 Å) Ge–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+, three Cu1+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded to one Ba2+, three Cu1+, and one Ge4+ atom to form distorted SBaCu3Ge tetrahedra that share corners with three equivalent SCu3Ge tetrahedra and an edgeedge with one SBaCu3Ge tetrahedra. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗