Materials Data on Cu2SiSe3 by Materials Project

Abstract

Cu2SiSe3 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 SiSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SiSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.29–2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SeCu3Si tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SeCu3Si tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SeCu2Si2 tetrahedra.