Materials Data on SmEuCuS3 by Materials Project

Abstract

EuSmCuS3 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 six equivalent SmS6 octahedra, corners with three equivalent CuS4 tetrahedra, edges with four equivalent SmS6 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 21–69°. There are a spread of Eu–S bond distances ranging from 2.97–3.17 Å. Sm3+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with two equivalent SmS6 octahedra, corners with six equivalent EuS7 pentagonal bipyramids, edges with two equivalent SmS6 octahedra, edges with four equivalent EuS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sm–S bond distances ranging from 2.79–2.84 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 SmS6 octahedra, and edges with three equivalent EuS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.35–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Eu2+, two equivalent Sm3+, and one Cu1+ atom to form distorted SSm2Eu3Cu octahedra that share corners with two equivalent SSm2Eu2Cu2 octahedra, corners with six equivalent SSm2Eu2Cu square pyramids, edges with nine SSm2Eu2Cu2 octahedra, an edgeedge with one SSm2Eu2Cu square pyramid, and a faceface with one SSm2Eu2Cu square pyramid. The corner-sharing octahedral tilt angles are 27°. In the second S2- site, S2- is bonded to two equivalent Eu2+, two equivalent Sm3+, and one Cu1+ atom to form distorted SSm2Eu2Cu square pyramids that share corners with ten SSm2Eu2Cu2 octahedra, edges with four SSm2Eu2Cu2 octahedra, edges with two equivalent SSm2Eu2Cu square pyramids, and a faceface with one SSm2Eu3Cu octahedra. The corner-sharing octahedra tilt angles range from 5–83°. In the third S2- site, S2- is bonded to two equivalent Eu2+, two equivalent Sm3+, and two equivalent Cu1+ atoms to form distorted SSm2Eu2Cu2 octahedra that share corners with four SSm2Eu2Cu2 octahedra, corners with four equivalent SSm2Eu2Cu square pyramids, edges with seven SSm2Eu3Cu octahedra, and edges with three equivalent SSm2Eu2Cu square pyramids. The corner-sharing octahedra tilt angles range from 8–27°.