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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu2SnSe3 by Materials Project

Cu2SnSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.46 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.47 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.59–2.69 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+ and two equivalent Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2SnSe4 by Materials Project

Cu2SnSe4 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 SnSe4 tetrahedra. All Cu–Se bond lengths are 2.39 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.61 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2SnSe3 by Materials Project

Cu2SnSe3 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 SnSe4 tetrahedra and corners with seven equivalent CuSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and corners with ten equivalent CuSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.69 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and two equivalent Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra.

36 MATERIALS SCIENCE↗