Materials Data on Dy2Mn3Cu9P7 by Materials Project

Abstract

Dy2Mn3Cu9P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent P3- atoms to form distorted DyP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, corners with six equivalent MnP5 trigonal bipyramids, edges with twelve CuP4 tetrahedra, and faces with two equivalent DyP6 pentagonal pyramids. All Dy–P bond lengths are 2.90 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent P3- atoms to form distorted DyP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, corners with six equivalent MnP5 trigonal bipyramids, edges with nine CuP4 tetrahedra, edges with three equivalent MnP5 trigonal bipyramids, and faces with two equivalent DyP6 pentagonal pyramids. All Dy–P bond lengths are 2.88 Å. Mn2+ is bonded to five P3- atoms to form distorted MnP5 trigonal bipyramids that share corners with four DyP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, corners with four equivalent MnP5 trigonal bipyramids, an edgeedge with one DyP6 pentagonal pyramid, edges with seven CuP4 tetrahedra, and edges with four equivalent MnP5 trigonal bipyramids. There are a spread of Mn–P bond distances ranging from 2.40–2.64 Å. There are three 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 twelve CuP4 tetrahedra, corners with two equivalent MnP5 trigonal bipyramids, edges with three DyP6 pentagonal pyramids, edges with three CuP4 tetrahedra, and edges with two equivalent MnP5 trigonal bipyramids. There are a spread of Cu–P bond distances ranging from 2.32–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four DyP6 pentagonal pyramids, corners with ten CuP4 tetrahedra, corners with two equivalent MnP5 trigonal bipyramids, an edgeedge with one DyP6 pentagonal pyramid, edges with three CuP4 tetrahedra, and edges with four equivalent MnP5 trigonal bipyramids. There are a spread of Cu–P bond distances ranging from 2.30–2.41 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 ten CuP4 tetrahedra, corners with four equivalent MnP5 trigonal bipyramids, edges with three DyP6 pentagonal pyramids, edges with four CuP4 tetrahedra, and an edgeedge with one MnP5 trigonal bipyramid. There are a spread of Cu–P bond distances ranging from 2.37–2.44 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 six equivalent Mn2+ and three equivalent Cu1+ atoms.