Materials Data on V23Se40 by Materials Project

Abstract

V23Se40 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent V+3.48+ sites. In the first V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.40–2.72 Å. In the second V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–Se bond distances ranging from 2.51–2.60 Å. In the third V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–Se bond distances ranging from 2.46–2.66 Å. In the fourth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–Se bond distances ranging from 2.47–2.62 Å. In the fifth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are one shorter (2.56 Å) and five longer (2.58 Å) V–Se bond lengths. In the sixth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are five shorter (2.53 Å) and one longer (2.59 Å) V–Se bond lengths. In the seventh V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.41–2.71 Å. In the eighth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form edge-sharing VSe6 octahedra. All V–Se bond lengths are 2.54 Å. In the ninth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–Se bond distances ranging from 2.46–2.62 Å. In the tenth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–Se bond distances ranging from 2.50–2.57 Å. In the eleventh V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.39–2.71 Å. In the twelfth V+3.48+ site, V+3.48+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.54 Å) and four longer (2.58 Å) V–Se bond lengths. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three V+3.48+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four V+3.48+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+3.48+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.48+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+3.48+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.48+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.48+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.48+ atoms. In the eighteenth Se2- site, Se2- is bonded to four V+3.48+ atoms to form distorted corner-sharing SeV4 trigonal pyramids. In the nineteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.48+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V+3.48+ atoms.