Materials Data on YbV4O8 by Materials Project

Dataset · Thu Jul 12 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1676858· OSTI ID:1676858

YbV4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.96 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 three equivalent VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of V–O bond distances ranging from 1.81–2.02 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the third V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent VO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.70–1.79 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 VO6 octahedra, a cornercorner with one VO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–59°. There are a spread of V–O bond distances ranging from 1.91–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb2+ and two V+3.50+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb2+ and two V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+3.50+ atoms. 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 tetrahedra. In the sixth 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 seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb2+ and two V+3.50+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1676858
• Report Number(s): mp-1100852
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-V-Yb
YbV4O8
crystal structure