Materials Data on Pr5As2ClO10 by Materials Project

Abstract

Pr5As2O10Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.56 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.38–2.57 Å. The Pr–Cl bond length is 3.48 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.62 Å. Both Pr–Cl bond lengths are 3.47 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+, one As3+, and two equivalent Cl1- atoms. Both O–Cl bond lengths are 3.31 Å. In the third O2- site, O2- is bonded to three Pr3+ and one As3+ atom to form a mixture of distorted corner and edge-sharing OPr3As tetrahedra. Cl1- is bonded in a 10-coordinate geometry to six Pr3+ and four equivalent O2- atoms.