Materials Data on PrHfO4 by Materials Project

Abstract

PrHfO4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.64 Å. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.58 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.16–2.52 Å. In the second Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+, two Hf4+, and one O2- atom. The O–O bond length is 2.26 Å. In the second O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with ten OPr2Hf2 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Pr4+ and two equivalent Hf4+ atoms to form OPr2Hf2 tetrahedra that share corners with ten OPr2Hf2 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr4+ atoms to form OPr4 tetrahedra that share corners with four equivalent OPr4 tetrahedra and edges with six OPr2Hf2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+, two equivalent Hf4+, and one O2- atom. The O–O bond length is 2.35 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Hf4+ and six O2- atoms. In the eighth O2- site, O2- is bonded to four Pr4+ atoms to form corner-sharing OPr4 tetrahedra.