Materials Data on Ba2Pr(CuO2)3 by Materials Project

Abstract

PrBa2Cu3O6 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.81 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.81 Å) Ba–O bond lengths. Pr3+ is bonded to four equivalent O2- atoms to form corner-sharing PrO4 tetrahedra. All Pr–O bond lengths are 2.29 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (2.13 Å) Cu–O bond length. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are four shorter (1.92 Å) and two longer (2.76 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+1.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Cu+1.67+ atoms to form corner-sharing OPr2Cu2 tetrahedra.