DOI: 10.17188/1284330
title: Materials Data on Lu2FeS4 by Materials Project

description: FeLu2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form distorted LuS6 octahedra that share corners with three FeS4 tetrahedra and edges with six LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.40–3.20 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent FeS4 tetrahedra and edges with five LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.38–3.02 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form distorted LuS6 octahedra that share corners with three FeS4 tetrahedra and edges with six LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.32–3.02 Å. In the fourth Lu3+ site, Lu3+ is bonded to six S2- atoms to form distorted LuS6 octahedra that share corners with three FeS4 tetrahedra and edges with six LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.35–3.03 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Lu–S bond distances ranging from 2.34–2.99 Å. In the sixth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.34–3.08 Å. In the seventh Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent FeS4 tetrahedra and edges with six LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.38–3.02 Å. In the eighth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.40–3.02 Å. In the ninth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.34–3.02 Å. In the tenth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with four LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.44–3.01 Å. In the eleventh Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Lu–S bond distances ranging from 2.37–3.03 Å. In the twelfth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with four LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.40–3.02 Å. In the thirteenth Lu3+ site, Lu3+ is bonded to six S2- atoms to form distorted LuS6 octahedra that share corners with two equivalent FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with four LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.35–3.03 Å. In the fourteenth Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to two Fe2+ and six S2- atoms. Both Lu–Fe bond lengths are 2.55 Å. There are a spread of Lu–S bond distances ranging from 2.40–2.99 Å. In the fifteenth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share edges with two equivalent FeS6 octahedra and edges with three LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.41–3.02 Å. In the sixteenth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share edges with two equivalent FeS6 octahedra and edges with three LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.45–3.05 Å. In the seventeenth Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to two Fe2+ and six S2- atoms. Both Lu–Fe bond lengths are 2.56 Å. There are a spread of Lu–S bond distances ranging from 2.39–2.99 Å. In the eighteenth Lu3+ site, Lu3+ is bonded to six S2- atoms to form distorted LuS6 octahedra that share a cornercorner with one FeS4 tetrahedra and edges with four LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.30–3.08 Å. In the nineteenth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share an edgeedge with one FeS6 octahedra and edges with four LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.44–2.92 Å. In the twentieth Lu3+ site, Lu3+ is bonded to six S2- atoms to form distorted LuS6 octahedra that share a cornercorner with one FeS4 tetrahedra and edges with four LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.42–3.13 Å. There are ten inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eleven LuS6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Fe–S bond distances ranging from 2.21–2.53 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with twelve LuS6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Fe–S bond distances ranging from 2.14–2.57 Å. In the third Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine LuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Fe–S bond distances ranging from 2.23–2.52 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra and edges with six LuS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.84 Å. In the fifth Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to one Lu3+ and four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.09–2.56 Å. In the sixth Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to one Lu3+ and four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.07–2.50 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to one Lu3+ and four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.11–2.58 Å. In the eighth Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to one Lu3+ and four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.11–2.51 Å. In the ninth Fe2+ site, Fe2+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with five LuS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.10–3.07 Å. In the tenth Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.08–2.86 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Lu3+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Lu3+ and one Fe2+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the sixth S2- site, S2- is bonded to four Lu3+ and one Fe2+ atom to form distorted edge-sharing SLu4Fe trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Lu3+ and one Fe2+ atom. In the eighth S2- site, S2- is bonded to four Lu3+ and one Fe2+ atom to form distorted edge-sharing SLu4Fe square pyramids. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Lu3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Lu3+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Lu3+ and one Fe2+ atom. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Lu3+ and one Fe2+ atom. In the fourteenth S2- site, S2- is bonded to three Lu3+ and two Fe2+ atoms to form distorted edge-sharing SLu3Fe2 trigonal bipyramids. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Lu3+ and one Fe2+ atom. In the sixteenth S2- site, S2- is bonded to three Lu3+ and two Fe2+ atoms to form distorted edge-sharing SLu3Fe2 square pyramids. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Lu3+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to two Lu3+ and two Fe2+ atoms. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the twenty-second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Lu3+ and one Fe2+ atom. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to three Lu3+ and two Fe2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Lu3+ and two Fe2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Lu3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the twenty-eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Lu3+ and two Fe2+ atoms. In the twenty-ninth S2- site, S2- is bonded to two Lu3+ and two Fe2+ atoms to form distorted SLu2Fe2 tetrahedra that share a cornercorner with one SLu4Fe square pyramid, a cornercorner with one SLu2Fe2 tetrahedra, and edges with two SLu4Fe square pyramids. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to four Lu3+ and one Fe2+ atom. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Lu3+ and two Fe2+ atoms. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to three Lu3+ and two Fe2+ atoms. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to three Lu3+ and one Fe2+ atom. In the thirty-fourth S2- site, S2- is bonded to three Lu3+ and two Fe2+ atoms to form distorted SLu3Fe2 square pyramids that share an edgeedge with one SLu4Fe square pyramid and an edgeedge with one SLu2Fe2 tetrahedra. In the thirty-fifth S2- site, S2- is bonded to four Lu3+ and one Fe2+ atom to form distorted SLu4Fe square pyramids that share corners with two SLu2Fe2 tetrahedra, an edgeedge with one SLu3Fe2 square pyramid, and an edgeedge with one SLu2Fe2 tetrahedra. In the thirty-sixth S2- site, S2- is bonded to two Lu3+ and two Fe2+ atoms to form distorted SLu2Fe2 tetrahedra that share a cornercorner with one SLu4Fe square pyramid and a cornercorner with one SLu2Fe2 tetrahedra. In the thirty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Lu3+ and one Fe2+ atom. In the thirty-eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Lu3+ and one Fe2+ atom. In the thirty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Lu3+ and two Fe2+ atoms. In the fortieth S2- site, S2- is bonded in a 3-coordinate geometry to three Lu3+ atoms.