Materials Data on Cd2Sb6S11 by Materials Project

Abstract

Cd2Sb6S11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five S2- atoms to form distorted CdS5 square pyramids that share corners with five SbS5 square pyramids, an edgeedge with one SbS5 square pyramid, and edges with two equivalent CdS5 square pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.98 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 tetrahedra that share corners with two equivalent SbS5 square pyramids and corners with two equivalent CdS4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.64 Å) Cd–S bond lengths. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one CdS5 square pyramid and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.11 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.53–3.22 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.62–2.97 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sb–S bond distances ranging from 2.60–3.19 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent CdS5 square pyramids and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.51–2.82 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent CdS5 square pyramids, corners with two equivalent CdS4 tetrahedra, an edgeedge with one CdS5 square pyramid, and edges with two equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.64–2.94 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cd2+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Cd2+ and three Sb3+ atoms to form distorted SCd2Sb3 trigonal bipyramids that share corners with two equivalent SCdSb3 tetrahedra and edges with two equivalent SCd2Sb3 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventh S2- site, S2- is bonded to one Cd2+ and three Sb3+ atoms to form distorted SCdSb3 tetrahedra that share corners with two equivalent SCdSb3 tetrahedra and corners with two equivalent SCd2Sb3 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Cd2+ and three Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to five Sb3+ atoms. In the eleventh S2- site, S2- is bonded to one Cd2+ and three Sb3+ atoms to form distorted corner-sharing SCdSb3 tetrahedra.