Materials Data on Cs2In2Sb3 by Materials Project

Abstract

Cs2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.71–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.91–4.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.77–4.30 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.79–4.18 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.93–2.99 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.89–2.94 Å. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.91–2.93 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.88–3.03 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to three Cs1+ and three In3+ atoms to form distorted edge-sharing SbCs3In3 pentagonal pyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Cs1+ and three In3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one Sb+2.67- atom. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Cs1+ and three In3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded to four Cs1+ and three In3+ atoms to form distorted SbCs4In3 pentagonal bipyramids that share an edgeedge with one SbCs4In3 pentagonal bipyramid and edges with two equivalent SbCs3In3 pentagonal pyramids.