Materials Data on Cu2GeTe3 by Materials Project

Abstract

Ge1Cu2Te3 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.57–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.57–2.59 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and corners with six GeTe4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.58 Å) Cu–Te bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and corners with six GeTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.58–2.61 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.61 Å) Cu–Te bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.61 Å. In the seventh Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four GeTe4 tetrahedra and corners with eight CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.57–2.59 Å. In the eighth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four GeTe4 tetrahedra and corners with eight CuTe4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.58 Å) Cu–Te bond lengths. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share corners with four GeTe4 tetrahedra and corners with eight CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.72–2.74 Å. In the second Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share a cornercorner with one GeTe4 tetrahedra and corners with eleven CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.67–2.78 Å. In the third Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share corners with two equivalent GeTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.67–2.77 Å. In the fourth Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share a cornercorner with one GeTe4 tetrahedra and corners with eleven CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.69–2.77 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the second Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the third Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the fourth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the fifth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the sixth Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the seventh Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the eighth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the ninth Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the tenth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the eleventh Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the twelfth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra.