Materials Data on PrB2ClO4 by Materials Project

Abstract

PrB2O4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.89 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.23 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two B3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.