Materials Data on La3InFeS7 by Materials Project

La3FeInS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with six LaS7 pentagonal bipyramids, corners with two equivalent InS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with four LaS7 pentagonal bipyramids, an edgeedge with one InS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of La–S bond distances ranging from 2.87–3.08 Å. In the second La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with six LaS7 pentagonal bipyramids, corners with two equivalent InS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with four LaS7 pentagonal bipyramids, an edgeedge with one InS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of La–S bond distances ranging from 2.87–3.08 Å. In the third La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with six LaS7 pentagonal bipyramids, corners with two equivalent InS4 tetrahedra, an edgeedge with one FeS6 octahedra, edges with four LaS7 pentagonal bipyramids, an edgeedge with one InS4 tetrahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of La–S bond distances ranging from 2.87–3.08 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three LaS7 pentagonal bipyramids, edges with three LaS7 pentagonal bipyramids, faces with two equivalent FeS6 octahedra, and faces with three LaS7 pentagonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.38–2.40 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six LaS7 pentagonal bipyramids and edges with three LaS7 pentagonal bipyramids. There are one shorter (2.41 Å) and three longer (2.48 Å) In–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted SLa3Fe2 square pyramids that share corners with two equivalent SLa3Fe2 square pyramids, corners with three equivalent SLa3In tetrahedra, edges with four SLa3Fe2 square pyramids, and faces with two SLa3Fe2 square pyramids. In the second S2- site, S2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted SLa3Fe2 square pyramids that share corners with two equivalent SLa3Fe2 square pyramids, corners with three equivalent SLa3In tetrahedra, edges with four SLa3Fe2 square pyramids, and faces with two SLa3Fe2 square pyramids. In the third S2- site, S2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted SLa3Fe2 square pyramids that share corners with two equivalent SLa3Fe2 square pyramids, corners with three equivalent SLa3In tetrahedra, edges with four SLa3Fe2 square pyramids, and faces with two SLa3Fe2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the seventh S2- site, S2- is bonded to three La3+ and one In3+ atom to form corner-sharing SLa3In tetrahedra.