Materials Data on Cs2Sb by Materials Project
Cs2Sb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to five Cs1+ and six Sb2- atoms. There are a spread of Cs–Cs bond distances ranging from 3.82–4.28 Å. There are a spread of Cs–Sb bond distances ranging from 3.97–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent Cs1+ and six Sb2- atoms. There are a spread of Cs–Sb bond distances ranging from 3.94–4.29 Å. In the third Cs1+ site, Cs1+ is bonded to four Sb2- atoms to form a mixture of distorted edge and corner-sharing CsSb4 tetrahedra. There are a spread of Cs–Sb bond distances ranging from 3.71–4.05 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three equivalent Sb2- atoms. There are one shorter (3.98 Å) and two longer (4.17 Å) Cs–Sb bond lengths. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 11-coordinate geometry to ten Cs1+ and one Sb2- atom. The Sb–Sb bond length is 2.97 Å. In the second Sb2- site, Sb2- is bonded in a 10-coordinate geometry to nine Cs1+ and one Sb2- atom.