Materials Data on KV5Se8 by Materials Project

Abstract

KV5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.57 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ 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 two shorter (2.56 Å) and four longer (2.57 Å) V–Se bond lengths. In the second V3+ site, V3+ 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 50–53°. There are a spread of V–Se bond distances ranging from 2.46–2.69 Å. In the third V3+ site, V3+ 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 50–53°. There are a spread of V–Se bond distances ranging from 2.44–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three V3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent V3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V3+ atoms.