Materials Data on CaSb2S5 by Materials Project

Abstract

CaSb2S5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with four equivalent CaS7 pentagonal bipyramids, corners with four SbS5 square pyramids, a cornercorner with one SbS5 trigonal bipyramid, an edgeedge with one SbS5 trigonal bipyramid, and faces with two equivalent SbS5 square pyramids. There are a spread of Ca–S bond distances ranging from 2.74–3.01 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, a cornercorner with one SbS5 square pyramid, and edges with two equivalent SbS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Ca–S bond distances ranging from 2.70–2.94 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent CaS7 pentagonal bipyramids, corners with two equivalent SbS5 square pyramids, corners with two equivalent SbS5 trigonal bipyramids, an edgeedge with one SbS5 square pyramid, and faces with two equivalent CaS7 pentagonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.39–3.07 Å. In the second Sb4+ site, Sb4+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one CaS6 octahedra, corners with two equivalent CaS7 pentagonal bipyramids, corners with two equivalent SbS5 square pyramids, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Sb–S bond distances ranging from 2.34–3.08 Å. In the third Sb4+ site, Sb4+ is bonded to five S2- atoms to form distorted SbS5 trigonal bipyramids that share a cornercorner with one CaS7 pentagonal bipyramid, corners with two equivalent SbS5 square pyramids, corners with two equivalent SbS5 trigonal bipyramids, edges with two equivalent CaS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. There are a spread of Sb–S bond distances ranging from 2.34–3.10 Å. In the fourth Sb4+ site, Sb4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.39–2.94 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Sb4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Sb4+ atoms. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Sb4+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Ca2+ and one Sb4+ atom. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Sb4+ atom. In the sixth S2- site, S2- is bonded in a T-shaped geometry to two equivalent Ca2+ and one Sb4+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sb4+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sb4+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Sb4+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Sb4+ atoms.