Materials Data on Cu2S by Materials Project

Abstract

Cu2S crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Cu2S sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to one S2- atom. The Cu–S bond length is 2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.64 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to one S2- atom. The Cu–S bond length is 2.26 Å. In the fourth Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.61 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.27 Å. In the seventh Cu1+ site, Cu1+ is bonded in a single-bond geometry to one S2- atom. The Cu–S bond length is 2.23 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the ninth Cu1+ site, Cu1+ is bonded in a distorted bent 120 degrees geometry to two equivalent S2- atoms. There are one shorter (2.23 Å) and one longer (2.24 Å) Cu–S bond lengths. In the tenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the eleventh Cu1+ site, Cu1+ is bonded in a single-bond geometry to one S2- atom. The Cu–S bond length is 2.25 Å. In the twelfth Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.17 Å) and one longer (2.19 Å) Cu–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one S2- atom. In the fourth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms.