Materials Data on DyMnCu4P3 by Materials Project

Abstract

DyMnCu4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six P3- atoms to form distorted DyP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with ten CuP4 tetrahedra, and faces with two equivalent DyP6 pentagonal pyramids. There are a spread of Dy–P bond distances ranging from 2.83–2.92 Å. Mn2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Mn–P bond distances ranging from 2.39–2.65 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with thirteen CuP4 tetrahedra, edges with three equivalent DyP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.42 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form distorted CuP4 tetrahedra that share corners with six equivalent DyP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, an edgeedge with one DyP6 pentagonal pyramid, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.33–2.42 Å. In the third Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with nine CuP4 tetrahedra, edges with three equivalent DyP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.41–2.44 Å. In the fourth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three equivalent DyP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.33–2.43 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+, two equivalent Mn2+, and five Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+, one Mn2+, and six Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+, two equivalent Mn2+, and five Cu1+ atoms.