Materials Data on Pr4FeAs4Ru3O4 by Materials Project

Abstract

Pr4Ru3FeAs4O4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Pr–As bond lengths are 3.37 Å. There are two shorter (2.37 Å) and two longer (2.39 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Pr–As bond lengths are 3.43 Å. There are two shorter (2.37 Å) and two longer (2.38 Å) Pr–O bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Pr–As bond lengths are 3.43 Å. There are two shorter (2.37 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.45 Å. In the second Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Ru–As bond lengths are 2.54 Å. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Fe–As bond lengths are 2.54 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four equivalent Pr3+, two equivalent Ru2+, and two equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Ru2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.