Materials Data on PrMoClO4 by Materials Project

Abstract

PrMoO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.57 Å. There are two shorter (3.00 Å) and one longer (3.13 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.57 Å. There are a spread of Pr–Cl bond distances ranging from 2.98–3.14 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.25 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and two equivalent Mo6+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.