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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu2GeSe3 by Materials Project

Cu2GeSe3 is Enargite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent GeSe4 tetrahedra and corners with seven equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.44 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with ten equivalent CuSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.54 Å) Ge–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and two equivalent Ge4+ atoms to form corner-sharing SeCu2Ge2 tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2GeSe3 by Materials Project

Cu2GeSe3 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.43 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.43 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.44 Å) Cu–Se bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.42–2.54 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.42–2.54 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing SeCu2Ge2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing SeCu2Ge2 tetrahedra. In the fifth Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the sixth Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2GeSe4 by Materials Project

Cu2GeSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.38 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.41 Å. Se2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗