Materials Data on Y3AlFeS7 by Materials Project

Y3FeAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with six YS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with four YS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Y–S bond distances ranging from 2.73–2.96 Å. In the second Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with six YS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with four YS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Y–S bond distances ranging from 2.73–2.96 Å. In the third Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with six YS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with four YS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Y–S bond distances ranging from 2.73–2.96 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three YS7 pentagonal bipyramids, edges with three YS7 pentagonal bipyramids, faces with two equivalent FeS6 octahedra, and faces with three YS7 pentagonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.34–2.38 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six YS7 pentagonal bipyramids and edges with three YS7 pentagonal bipyramids. There are one shorter (2.24 Å) and three longer (2.25 Å) Al–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Y3+ and two equivalent Fe2+ atoms to form distorted SY3Fe2 square pyramids that share corners with two equivalent SY3Fe2 square pyramids, corners with three equivalent SY3Al tetrahedra, edges with four SY3Fe2 square pyramids, and faces with two SY3Fe2 square pyramids. In the second S2- site, S2- is bonded to three Y3+ and two equivalent Fe2+ atoms to form distorted SY3Fe2 square pyramids that share corners with two equivalent SY3Fe2 square pyramids, corners with three equivalent SY3Al tetrahedra, edges with four SY3Fe2 square pyramids, and faces with two SY3Fe2 square pyramids. In the third S2- site, S2- is bonded to three Y3+ and two equivalent Fe2+ atoms to form distorted SY3Fe2 square pyramids that share corners with two equivalent SY3Fe2 square pyramids, corners with three equivalent SY3Al tetrahedra, edges with four SY3Fe2 square pyramids, and faces with two SY3Fe2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded to three Y3+ and one Al3+ atom to form distorted corner-sharing SY3Al tetrahedra.