Materials Data on HoV2O6 by Materials Project

Abstract

HoV2O6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.55 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of V–O bond distances ranging from 1.78–2.25 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of V–O bond distances ranging from 1.77–2.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ho3+ and two V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two V+4.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ho3+ and two V+4.50+ atoms.