Materials Data on PrEuCuS3 by Materials Project
EuPrCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with three equivalent PrS7 pentagonal bipyramids, corners with four equivalent EuS7 pentagonal bipyramids, edges with two equivalent EuS7 pentagonal bipyramids, edges with five equivalent PrS7 pentagonal bipyramids, edges with four equivalent CuS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.94–3.10 Å. Pr3+ is bonded to seven S2- atoms to form distorted PrS7 pentagonal bipyramids that share corners with three equivalent EuS7 pentagonal bipyramids, corners with four equivalent CuS4 tetrahedra, edges with five equivalent EuS7 pentagonal bipyramids, edges with six equivalent PrS7 pentagonal bipyramids, and edges with three equivalent CuS4 tetrahedra. There are a spread of Pr–S bond distances ranging from 2.86–3.05 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent PrS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with three equivalent PrS7 pentagonal bipyramids, and edges with four equivalent EuS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.34–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Eu2+, one Pr3+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SPrEu4Cu octahedra. The corner-sharing octahedral tilt angles are 21°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Eu2+, three equivalent Pr3+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Eu2+, three equivalent Pr3+, and two equivalent Cu1+ atoms.