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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbV4O8 by Materials Project

YbV4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, edges with two equivalent YbO6 pentagonal pyramids, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Yb–O bond distances ranging from 2.26–2.50 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one YbO6 pentagonal pyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one YbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of V–O bond distances ranging from 1.74–1.95 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.41 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent YbO6 pentagonal pyramids, corners with two equivalent VO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one YbO6 pentagonal pyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.99–2.18 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent YbO6 pentagonal pyramids, corners with two equivalent VO4 tetrahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb2+ and one V+3.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. 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 in a 4-coordinate geometry to two equivalent Yb2+ and two V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three V+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Yb2+ and four V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbV4O8 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbV4O8 by Materials Project

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.

36 MATERIALS SCIENCE↗