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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu2HgGeS4 by Materials Project

Cu2HgGeS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. Hg2+ is bonded to four equivalent S2- atoms to form HgS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Hg–S bond lengths are 2.60 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Ge–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2HgGeS4 by Materials Project

Cu2HgGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.62 Å) Hg–S bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Ge4+ atom to form corner-sharing SCu2HgGe tetrahedra.

36 MATERIALS SCIENCE↗