DOI: 10.17188/1682226
title: Materials Data on Sm3AlCoS7 by Materials Project

description: Sm3CoAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one CoS6 octahedra, corners with six SmS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one CoS6 octahedra, edges with four SmS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Sm–S bond distances ranging from 2.79–2.99 Å. In the second Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one CoS6 octahedra, corners with six SmS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one CoS6 octahedra, edges with four SmS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sm–S bond distances ranging from 2.79–3.00 Å. In the third Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one CoS6 octahedra, corners with six SmS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one CoS6 octahedra, edges with four SmS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sm–S bond distances ranging from 2.80–2.99 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with three SmS7 pentagonal bipyramids, edges with three SmS7 pentagonal bipyramids, faces with two equivalent CoS6 octahedra, and faces with three SmS7 pentagonal bipyramids. There are a spread of Co–S bond distances ranging from 2.37–2.44 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six SmS7 pentagonal bipyramids and edges with three SmS7 pentagonal bipyramids. There are a spread of Al–S bond distances ranging from 2.23–2.25 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Sm3+ and two equivalent Co2+ atoms to form distorted SSm3Co2 square pyramids that share corners with two equivalent SSm3Co2 square pyramids, corners with three equivalent SSm3Al tetrahedra, edges with four SSm3Co2 square pyramids, and faces with two SSm3Co2 square pyramids. In the second S2- site, S2- is bonded to three Sm3+ and two equivalent Co2+ atoms to form distorted SSm3Co2 square pyramids that share corners with two equivalent SSm3Co2 square pyramids, corners with three equivalent SSm3Al tetrahedra, edges with four SSm3Co2 square pyramids, and faces with two SSm3Co2 square pyramids. In the third S2- site, S2- is bonded to three Sm3+ and two equivalent Co2+ atoms to form distorted SSm3Co2 square pyramids that share corners with two equivalent SSm3Co2 square pyramids, corners with three equivalent SSm3Al tetrahedra, edges with four SSm3Co2 square pyramids, and faces with two SSm3Co2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded to three Sm3+ and one Al3+ atom to form distorted corner-sharing SSm3Al tetrahedra.