Materials Data on La4FeS7 by Materials Project

La4FeS7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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, a cornercorner with one LaS7 pentagonal bipyramid, an edgeedge with one FeS6 octahedra, an edgeedge with one LaS7 pentagonal bipyramid, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of La–S bond distances ranging from 2.75–3.23 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.76–3.15 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.76–3.20 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.76–3.18 Å. In the fifth La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, a cornercorner with one LaS7 pentagonal bipyramid, an edgeedge with one FeS6 octahedra, an edgeedge with one LaS7 pentagonal bipyramid, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of La–S bond distances ranging from 2.76–3.16 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.75–3.29 Å. In the seventh La3+ site, La3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.69–2.74 Å. In the eighth La3+ site, La3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.69–2.74 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share a cornercorner with one LaS7 pentagonal bipyramid, an edgeedge with one LaS7 pentagonal bipyramid, faces with two equivalent FeS6 octahedra, and a faceface with one LaS7 pentagonal bipyramid. There are a spread of Fe–S bond distances ranging from 2.36–3.11 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share a cornercorner with one LaS7 pentagonal bipyramid, an edgeedge with one LaS7 pentagonal bipyramid, faces with two equivalent FeS6 octahedra, and a faceface with one LaS7 pentagonal bipyramid. There are a spread of Fe–S bond distances ranging from 2.37–3.07 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Fe2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Fe2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the thirteenth S2- site, S2- is bonded in a tetrahedral geometry to four La3+ atoms. In the fourteenth S2- site, S2- is bonded in a tetrahedral geometry to four La3+ atoms.