Materials Data on Tm23Se32 by Materials Project

Abstract

Tm23Se32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Tm sites. In the first Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tm–Se bond distances ranging from 2.77–2.94 Å. In the second Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Tm–Se bond distances ranging from 2.76–2.86 Å. In the third Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Tm–Se bond distances ranging from 2.78–2.87 Å. In the fourth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Tm–Se bond distances ranging from 2.74–2.88 Å. In the fifth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Tm–Se bond distances ranging from 2.77–2.91 Å. In the sixth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Tm–Se bond distances ranging from 2.73–2.88 Å. In the seventh Tm site, Tm is bonded to six Se atoms to form edge-sharing TmSe6 octahedra. There are a spread of Tm–Se bond distances ranging from 2.75–2.90 Å. In the eighth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Tm–Se bond distances ranging from 2.78–2.91 Å. In the ninth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Tm–Se bond distances ranging from 2.81–2.85 Å. In the tenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Tm–Se bond distances ranging from 2.79–2.90 Å. In the eleventh Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tm–Se bond distances ranging from 2.75–2.92 Å. In the twelfth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Tm–Se bond distances ranging from 2.77–2.95 Å. In the thirteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tm–Se bond distances ranging from 2.80–2.83 Å. In the fourteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Tm–Se bond distances ranging from 2.79–2.94 Å. In the fifteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Tm–Se bond distances ranging from 2.74–2.89 Å. In the sixteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tm–Se bond distances ranging from 2.81–2.87 Å. In the seventeenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Tm–Se bond distances ranging from 2.77–2.90 Å. In the eighteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Tm–Se bond distances ranging from 2.74–2.88 Å. In the nineteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Tm–Se bond distances ranging from 2.75–2.91 Å. In the twentieth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Tm–Se bond distances ranging from 2.79–2.89 Å. In the twenty-first Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Tm–Se bond distances ranging from 2.79–2.90 Å. In the twenty-second Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Tm–Se bond distances ranging from 2.82–2.85 Å. In the twenty-third Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tm–Se bond distances ranging from 2.79–2.90 Å. There are thirty-two inequivalent Se sites. In the first Se site, Se is bonded in a distorted T-shaped geometry to three Tm atoms. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the fourth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the seventh Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the ninth Se site, Se is bonded in a T-shaped geometry to three Tm atoms. In the tenth Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the eleventh Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the twelfth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the thirteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the fourteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the fifteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the sixteenth Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share a cornercorner with one SeTm6 octahedra and an edgeedge with one SeTm5 square pyramid. The corner-sharing octahedral tilt angles are 4°. In the seventeenth Se site, Se is bonded to six Tm atoms to form a mixture of edge and corner-sharing SeTm6 octahedra. In the eighteenth Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with four equivalent SeTm5 square pyramids, edges with two equivalent SeTm6 octahedra, and edges with four SeTm5 square pyramids. In the nineteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twentieth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-first Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-second Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with three SeTm5 square pyramids, an edgeedge with one SeTm6 octahedra, and edges with three SeTm5 square pyramids. In the twenty-third Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-fourth Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with three SeTm5 square pyramids, an edgeedge with one SeTm6 octahedra, and edges with three SeTm5 square pyramids. In the twenty-fifth Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the twenty-sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-seventh Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the twenty-eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-ninth Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with four equivalent SeTm5 square pyramids, edges with two equivalent SeTm6 octahedra, and edges with four SeTm5 square pyramids. In the thirtieth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the thirty-first Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with four equivalent SeTm6 octahedra, corners with two SeTm5 square pyramids, and edges with four SeTm5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the thirty-second Se site, Se is bonded in a distorted T-shaped geometry to three Tm atoms.