Materials Data on YbV4O8 by Materials Project

Abstract

YbV4O8 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 2.32–2.55 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 46–53°. There are a spread of V–O bond distances ranging from 1.91–2.03 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 45–59°. There are a spread of V–O bond distances ranging from 1.99–2.10 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 46–59°. There are a spread of V–O bond distances ranging from 2.02–2.07 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 45–58°. There are a spread of V–O bond distances ranging from 1.85–2.03 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 distorted OYbV3 trigonal pyramids that share a cornercorner with one OYb2V3 trigonal bipyramid, corners with three OYbV3 trigonal pyramids, edges with two equivalent OYb2V3 trigonal bipyramids, and edges with three OYbV3 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Yb2+ and three V+3.50+ atoms to form distorted OYb2V3 trigonal bipyramids that share corners with two equivalent OYb2V3 trigonal bipyramids, corners with seven OYbV3 trigonal pyramids, and edges with five OYbV3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form distorted OYbV3 trigonal pyramids that share a cornercorner with one OYb2V3 trigonal bipyramid, corners with three OYbV3 trigonal pyramids, an edgeedge with one OYb2V3 trigonal bipyramid, and edges with three OYbV3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form distorted OYbV3 trigonal pyramids that share corners with two equivalent OYb2V3 trigonal bipyramids, corners with three OYbV3 trigonal pyramids, an edgeedge with one OYb2V3 trigonal bipyramid, and edges with three 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 in a 4-coordinate geometry to one Yb2+ and three V+3.50+ atoms. In the eighth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form distorted OYbV3 trigonal pyramids that share corners with three equivalent OYb2V3 trigonal bipyramids, corners with three OYbV3 trigonal pyramids, an edgeedge with one OYb2V3 trigonal bipyramid, and edges with three OYbV3 trigonal pyramids.