Materials Data on PrB4ClO8 by Materials Project

Abstract

PrB4O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eight O and two equivalent Cl atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.81 Å. There are one shorter (2.87 Å) and one longer (2.90 Å) Pr–Cl bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. 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 1.44–1.50 Å. In the third 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 1.45–1.48 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are eight 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 distorted bent 120 degrees geometry to one Pr and two B atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pr and one B atom. 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 distorted bent 120 degrees geometry to one Pr and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and two B atoms. Cl is bonded in a bent 120 degrees geometry to two equivalent Pr atoms.