Materials Data on Cs2Cu2Sb2S5 by Materials Project

Abstract

Cs2Cu2Sb2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.49 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.65 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.21 Å. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.42 Å) and one longer (2.58 Å) Sb–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+, one Cu1+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Cu1+, and two Sb3+ atoms. In the fifth S2- site, S2- is bonded to four Cs1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing SCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 1°.