Materials Data on Pr4InSbS9 by Materials Project

Pr4InSbS9 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted PrS6 pentagonal pyramids that share corners with three equivalent PrS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.84–2.95 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted PrS6 pentagonal pyramids that share a cornercorner with one PrS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.85–2.92 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–2.93 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.18 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four PrS6 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 2.48–2.92 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Pr3+, one In3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share a cornercorner with one SPr3In tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one SPr3In tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the third S2- site, S2- is bonded to three Pr3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SPr3In tetrahedra. In the fourth S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share a cornercorner with one SPr3In tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one SPr3In tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms.