Materials Data on Pr10Se14O by Materials Project

Abstract

Pr10Se14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of Pr–Se bond distances ranging from 2.93–3.27 Å. The Pr–O bond length is 2.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.58 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.99–3.22 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Se2- site, Se2- is bonded to six Pr3+ atoms to form SePr6 octahedra that share corners with two equivalent SePr6 octahedra, corners with two equivalent OPr4 tetrahedra, corners with six equivalent SePr5 trigonal bipyramids, and faces with two equivalent SePr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the third Se2- site, Se2- is bonded to five Pr3+ atoms to form distorted SePr5 trigonal bipyramids that share corners with three equivalent SePr6 octahedra, corners with two equivalent OPr4 tetrahedra, a cornercorner with one SePr5 trigonal bipyramid, edges with two equivalent SePr5 trigonal bipyramids, and a faceface with one SePr6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to six Pr3+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with four equivalent SePr6 octahedra and corners with eight equivalent SePr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.