Materials Data on Sm4InSbS9 by Materials Project

Abstract

Sm4InSbS9 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six S2- atoms to form distorted SmS6 pentagonal pyramids that share corners with three equivalent SmS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent SmS6 pentagonal pyramids. There are a spread of Sm–S bond distances ranging from 2.79–2.91 Å. In the second Sm3+ site, Sm3+ is bonded to six S2- atoms to form distorted SmS6 pentagonal pyramids that share a cornercorner with one SmS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent SmS6 pentagonal pyramids. There are a spread of Sm–S bond distances ranging from 2.81–2.86 Å. In the third Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–2.87 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.12 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four SmS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.48–2.51 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.92 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sm3+ atoms to form distorted SSm4 trigonal pyramids that share a cornercorner with one SSm3In tetrahedra, corners with two equivalent SSm4 trigonal pyramids, an edgeedge with one SSm3In tetrahedra, and an edgeedge with one SSm4 trigonal pyramid. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to three Sm3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SSm3In tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Sm3+, one In3+, and one Sb3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Sm3+ and one In3+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sm3+ atoms. In the ninth S2- site, S2- is bonded to four Sm3+ atoms to form distorted SSm4 trigonal pyramids that share a cornercorner with one SSm3In tetrahedra, corners with two equivalent SSm4 trigonal pyramids, an edgeedge with one SSm3In tetrahedra, and an edgeedge with one SSm4 trigonal pyramid. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sm3+ atoms.