Materials Data on TlV5Se8 by Materials Project
TlV5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with three equivalent TlSe10 cuboctahedra, corners with four equivalent VSe6 octahedra, an edgeedge with one TlSe10 cuboctahedra, edges with six VSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–Se bond distances ranging from 2.42–2.74 Å. In the second V3+ site, V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with four equivalent TlSe10 cuboctahedra, corners with six VSe6 octahedra, edges with four equivalent VSe6 octahedra, a faceface with one TlSe10 cuboctahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–Se bond distances ranging from 2.51–2.60 Å. In the third V3+ site, V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with four equivalent VSe6 octahedra, edges with four equivalent TlSe10 cuboctahedra, and edges with six VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.54 Å) and two longer (2.55 Å) V–Se bond lengths. Tl1+ is bonded to ten Se2- atoms to form distorted TlSe10 cuboctahedra that share corners with fourteen VSe6 octahedra, edges with six VSe6 octahedra, faces with two equivalent TlSe10 cuboctahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There are six shorter (3.48 Å) and four longer (3.49 Å) Tl–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent V3+ and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four V3+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three V3+ and two equivalent Tl1+ atoms.