Materials Data on EuDyCuS3 by Materials Project

Abstract

DyEuCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with two equivalent DyS6 octahedra, corners with six equivalent EuS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, edges with four equivalent EuS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Dy–S bond distances ranging from 2.73–2.76 Å. Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with six equivalent DyS6 octahedra, corners with three equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, edges with two equivalent EuS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Eu–S bond distances ranging from 2.95–3.23 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent EuS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, and edges with three equivalent EuS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.32–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Dy3+, three equivalent Eu2+, and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Dy3+, two equivalent Eu2+, and one Cu1+ atom to form distorted SEu2Dy2Cu square pyramids that share corners with four equivalent SEu2Dy2Cu2 octahedra, edges with three equivalent SEu2Dy2Cu2 octahedra, and edges with two equivalent SEu2Dy2Cu square pyramids. The corner-sharing octahedra tilt angles range from 46–87°. In the third S2- site, S2- is bonded to two equivalent Dy3+, two equivalent Eu2+, and two equivalent Cu1+ atoms to form distorted SEu2Dy2Cu2 octahedra that share corners with two equivalent SEu2Dy2Cu2 octahedra, corners with four equivalent SEu2Dy2Cu square pyramids, edges with two equivalent SEu2Dy2Cu2 octahedra, and edges with three equivalent SEu2Dy2Cu square pyramids. The corner-sharing octahedral tilt angles are 4°.