Materials Data on Lu2FeS4 by Materials Project

Abstract

FeLu2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Lu3+ sites. In the first 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 2.58–2.79 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three FeS4 tetrahedra and edges with seven LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.57–2.81 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form distorted LuS6 octahedra that share corners with six LuS6 octahedra, edges with six LuS6 octahedra, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Lu–S bond distances ranging from 2.54–2.89 Å. In the fourth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three FeS4 tetrahedra and edges with seven LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.57–2.81 Å. In the fifth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent FeS4 tetrahedra and edges with eight LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.57–2.71 Å. In the sixth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with four FeS4 tetrahedra and edges with seven LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.58–2.75 Å. In the seventh Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with three FeS4 tetrahedra, and edges with six LuS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Lu–S bond distances ranging from 2.55–2.92 Å. In the eighth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six LuS6 octahedra, an edgeedge with one FeS6 octahedra, edges with three LuS6 octahedra, and faces with two FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Lu–S bond distances ranging from 2.63–2.73 Å. In the ninth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six LuS6 octahedra, corners with six FeS4 tetrahedra, edges with two equivalent LuS6 octahedra, and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Lu–S bond distances ranging from 2.66–2.74 Å. In the tenth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with four FeS4 tetrahedra and edges with seven LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.58–2.75 Å. In the eleventh Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six LuS6 octahedra, edges with three LuS6 octahedra, edges with three FeS6 octahedra, and faces with two FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Lu–S bond distances ranging from 2.64–2.70 Å. In the twelfth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six LuS6 octahedra, corners with four FeS4 tetrahedra, and edges with five LuS6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Lu–S bond distances ranging from 2.67–2.79 Å. In the thirteenth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with five FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five LuS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Lu–S bond distances ranging from 2.56–2.80 Å. In the fourteenth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six FeS4 tetrahedra, edges with three FeS6 octahedra, and edges with four LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.62–2.74 Å. In the fifteenth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with five FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.57–2.79 Å. In the sixteenth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with five FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six LuS6 octahedra. There are a spread of Lu–S bond distances ranging from 2.57–2.79 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with two equivalent FeS6 octahedra, corners with seven LuS6 octahedra, and a faceface with one LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Fe–S bond distances ranging from 2.24–2.54 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LuS6 octahedra and a faceface with one LuS6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Fe–S bond distances ranging from 2.28–2.46 Å. In the third Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with four FeS6 octahedra, corners with eight LuS6 octahedra, and a faceface with one LuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Fe–S bond distances ranging from 2.28–2.46 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with six LuS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.35–2.72 Å. In the fifth Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with eight LuS6 octahedra, and a faceface with one LuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Fe–S bond distances ranging from 2.20–2.54 Å. In the sixth Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with seven LuS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.42–2.72 Å. In the seventh Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with five FeS6 octahedra, corners with seven LuS6 octahedra, and a faceface with one LuS6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Fe–S bond distances ranging from 2.32–2.51 Å. In the eighth Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LuS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–S bond distances ranging from 2.35–2.39 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Lu3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Lu3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Lu3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the seventh S2- site, S2- is bonded to four Lu3+ and one Fe2+ atom to form corner-sharing SLu4Fe square pyramids. In the eighth S2- site, S2- is bonded to four Lu3+ and one Fe2+ atom to form SLu4Fe square pyramids that share edges with three SLu4Fe square pyramids and an edgeedge with one SLu3Fe trigonal pyramid. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the tenth S2- site, S2- is bonded to three Lu3+ and one Fe2+ atom to form distorted edge-sharing SLu3Fe trigonal pyramids. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Lu3+ atoms. In the twelfth S2- site, S2- is bonded to four Lu3+ and one Fe2+ atom to form SLu4Fe square pyramids that share edges with three SLu4Fe square pyramids and an edgeedge with one SLu3Fe trigonal pyramid. In the thirteenth S2- site, S2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Fe2+ atom. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the sixteenth S2- site, S2- is bonded to three Lu3+ and two Fe2+ atoms to form SLu3Fe2 square pyramids that share corners with six SLu2Fe3 square pyramids, corners with two equivalent SLuFe3 trigonal pyramids, and edges with four SLu3Fe2 square pyramids. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Lu3+ and two Fe2+ atoms. In the eighteenth S2- site, S2- is bonded to four Lu3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLu4Fe square pyramids. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two Fe2+ atoms. In the twenty-first S2- site, S2- is bonded to one Lu3+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing SLuFe3 trigonal pyramids. In the twenty-second S2- site, S2- is bonded to three Lu3+ and two Fe2+ atoms to form SLu3Fe2 square pyramids that share corners with three SLu3Fe2 square pyramids, a cornercorner with one SLuFe3 trigonal pyramid, and edges with five SLu3Fe2 square pyramids. In the twenty-third S2- site, S2- is bonded to two Lu3+ and three Fe2+ atoms to form SLu2Fe3 square pyramids that share corners with three SLu3Fe2 square pyramids, a cornercorner with one SLuFe3 trigonal pyramid, edges with six SLu3Fe2 square pyramids, and an edgeedge with one SLuFe3 trigonal pyramid. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Lu3+ atoms. In the twenty-fifth S2- site, S2- is bonded to three Lu3+ and two Fe2+ atoms to form SLu3Fe2 square pyramids that share corners with three SLu2Fe3 square pyramids, a cornercorner with one SLuFe3 trigonal pyramid, and edges with five SLu3Fe2 square pyramids. In the twenty-sixth S2- site, S2- is bonded to three Lu3+ and two Fe2+ atoms to form SLu3Fe2 square pyramids that share corners with four SLu3Fe2 square pyramids, edges with two SLu2Fe3 square pyramids, and an edgeedge with one SLuFe3 trigonal pyramid. In the twenty-seventh S2- site, S2- is bonded to three Lu3+ and two Fe2+ atoms to form SLu3Fe2 square pyramids that share corners with three SLu3Fe2 square pyramids, a cornercorner with one SLuFe3 trigonal pyramid, edges with six SLu3Fe2 square pyramids, and an edgeedge with one SLuFe3 trigonal pyramid. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Lu3+ and two Fe2+ atoms. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Fe2+ atom. In the thirty-first S2- site, S2- is bonded to four Lu3+ and one Fe2+ atom to form SLu4Fe square pyramids that share corners with three SLu3Fe2 square pyramids, a cornercorner with