Materials Data on K3V14O28 by Materials Project

Abstract

K3V14O28 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.85 Å) and four longer (3.15 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (3.04 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.73 Å. There are four inequivalent V+3.79+ sites. In the first V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of V–O bond distances ranging from 1.93–2.06 Å. In the second V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.93–2.04 Å. In the third V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.92–2.04 Å. In the fourth V+3.79+ site, V+3.79+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of V–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.79+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three V+3.79+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three V+3.79+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.79+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.79+ atoms.