Materials Data on KV3O7 by Materials Project
KV3O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent VO6 octahedra, edges with two equivalent KO7 pentagonal bipyramids, and faces with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of K–O bond distances ranging from 2.75–3.03 Å. There are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent KO7 pentagonal bipyramids, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–O bond distances ranging from 1.73–2.25 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.34 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the second O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two V+4.33+ atoms. In the fourth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V+4.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one V+4.33+ atom.