Materials Data on Pr4GaSbS9 by Materials Project

Abstract

Pr4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first 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 2.81–3.12 Å. In the second 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 2.81–2.97 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 2.80–2.97 Å. In the fourth Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted edge-sharing PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.81–2.91 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.35 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.84 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the fourth S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with two equivalent SPr2GaSb tetrahedra, corners with two equivalent SPr4 trigonal pyramids, and an edgeedge with one SPr4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. 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 to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with two equivalent SPr2GaSb tetrahedra, corners with two equivalent SPr4 trigonal pyramids, and an edgeedge with one SPr4 trigonal pyramid. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded to two Pr3+, one Ga3+, and one Sb3+ atom to form distorted corner-sharing SPr2GaSb tetrahedra. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ga3+ atom.