Materials Data on Pr8Sb2S15 by Materials Project

Abstract

Pr8Sb2S15 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.03 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–3.05 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.94–3.32 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.76–3.10 Å. Sb3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form SPr4 tetrahedra that share corners with four equivalent SPr5Sb octahedra and edges with four SPr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the third S2- site, S2- is bonded to four Pr3+ and one Sb3+ atom to form distorted SPr4Sb trigonal bipyramids that share a cornercorner with one SPr5Sb octahedra, corners with three equivalent SPr5 trigonal bipyramids, an edgeedge with one SPr5Sb octahedra, an edgeedge with one SPr4 tetrahedra, an edgeedge with one SPr5 trigonal bipyramid, and a faceface with one SPr5Sb octahedra. The corner-sharing octahedral tilt angles are 38°. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the fifth S2- site, S2- is bonded to five Pr3+ and one Sb3+ atom to form distorted SPr5Sb octahedra that share corners with two equivalent SPr5Sb octahedra, corners with two equivalent SPr4 tetrahedra, corners with two SPr4Sb trigonal bipyramids, edges with two SPr4Sb trigonal bipyramids, and faces with two SPr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded to five Pr3+ atoms to form SPr5 trigonal bipyramids that share a cornercorner with one SPr5Sb octahedra, corners with five SPr4Sb trigonal bipyramids, an edgeedge with one SPr5Sb octahedra, an edgeedge with one SPr4 tetrahedra, an edgeedge with one SPr4Sb trigonal bipyramid, and a faceface with one SPr5Sb octahedra. The corner-sharing octahedral tilt angles are 36°.