Materials Data on YbV4O8 by Materials Project

Abstract

YbV4O8 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.52 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of V–O bond distances ranging from 2.00–2.06 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of V–O bond distances ranging from 1.92–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb2+ and three V+3.50+ atoms. In the third O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb2+ and three V+3.50+ atoms. In the seventh O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing OYbV3 trigonal pyramids.