Materials Data on Pr6Cu8P8O3 by Materials Project

Abstract

Pr6Cu8P8O3 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to four equivalent P3- and three O2- atoms. There are two shorter (3.15 Å) and two longer (3.25 Å) Pr–P bond lengths. There are one shorter (2.31 Å) and two longer (2.40 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded to eight equivalent P3- atoms to form PrP8 hexagonal bipyramids that share corners with sixteen CuP4 tetrahedra, edges with four equivalent PrP8 hexagonal bipyramids, edges with eight CuP4 tetrahedra, and faces with four equivalent PrP8 hexagonal bipyramids. There are four shorter (3.04 Å) and four longer (3.05 Å) Pr–P bond lengths. There are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent PrP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent PrP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.42 Å) Cu–P bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent PrP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent PrP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Cu–P bond lengths. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent PrP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent PrP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.42 Å) Cu–P bond lengths. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent PrP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent PrP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.42 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four Cu+1.50+, and one P3- atom. The P–P bond length is 2.29 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four Cu+1.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ atoms to form edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.