DOI: 10.17188/1654821
title: Materials Data on Cu2SnSe3 by Materials Project

description: Cu2SnSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five 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 SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.47 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five 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 fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.47 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.47 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five 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 seventh Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five 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 eighth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.47 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two SnSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.70 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two SnSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.61–2.70 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two SnSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.70 Å) Sn–Se bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two SnSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.60–2.70 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+ and two Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+ and two Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the fourth Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu1+ and two Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the seventh Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the eleventh Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the twelfth Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra.