Materials Data on K3VSe4 by Materials Project
K3VSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent Se2- atoms to form distorted KSe4 trigonal pyramids that share corners with four equivalent VSe4 tetrahedra and corners with eight equivalent KSe4 tetrahedra. All K–Se bond lengths are 3.60 Å. In the second K1+ site, K1+ is bonded to four equivalent Se2- atoms to form KSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra, corners with four equivalent VSe4 tetrahedra, and corners with four equivalent KSe4 trigonal pyramids. All K–Se bond lengths are 3.18 Å. V5+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with eight equivalent KSe4 tetrahedra and corners with four equivalent KSe4 trigonal pyramids. All V–Se bond lengths are 2.29 Å. Se2- is bonded in a 4-coordinate geometry to three K1+ and one V5+ atom.