Materials Data on Pr(CuO2)2 by Materials Project

Abstract

Pr(CuO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Pr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.92 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr4+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing OPr2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr4+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing OPr2Cu2 tetrahedra.