Materials Data on Pr9(SbO)5 by Materials Project

Abstract

Pr9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.45 Å) and one longer (3.54 Å) Pr–Sb bond lengths. There are a spread of Pr–O bond distances ranging from 2.30–2.57 Å. In the second Pr site, Pr is bonded in a distorted single-bond geometry to five Sb and one O atom. There are one shorter (3.30 Å) and four longer (3.31 Å) Pr–Sb bond lengths. The Pr–O bond length is 2.46 Å. In the third Pr site, Pr is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Pr–Sb bond distances ranging from 3.25–3.33 Å. The Pr–O bond length is 2.39 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five Pr atoms to form SbPr5 square pyramids that share corners with four equivalent OPr4 tetrahedra and a cornercorner with one OPr5 trigonal bipyramid. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Pr atoms. There are two inequivalent O sites. In the first O site, O is bonded to five Pr atoms to form distorted OPr5 trigonal bipyramids that share a cornercorner with one SbPr5 square pyramid, corners with four equivalent OPr4 tetrahedra, and edges with four equivalent OPr4 tetrahedra. In the second O site, O is bonded to four Pr atoms to form OPr4 tetrahedra that share a cornercorner with one SbPr5 square pyramid, corners with four equivalent OPr4 tetrahedra, a cornercorner with one OPr5 trigonal bipyramid, an edgeedge with one OPr4 tetrahedra, and an edgeedge with one OPr5 trigonal bipyramid.