Materials Data on PrB5IO11 by Materials Project

Abstract

PrB5O11I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.23–2.79 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.92 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the fourth O site, O is bonded in a linear geometry to one Pr and one I atom. The O–I bond length is 1.97 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and two B atoms. In the seventh O site, O is bonded in a linear geometry to one Pr and one B atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Pr and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Pr and two B atoms. I is bonded in a linear geometry to two O atoms.