Materials Data on YbV4O8 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1704832· OSTI ID:1704832

YbV4O8 crystallizes in the triclinic P-1 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 2.36–2.46 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 corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of V–O bond distances ranging from 1.93–2.22 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–O bond distances ranging from 1.83–2.09 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of V–O bond distances ranging from 1.90–2.02 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 corners with two equivalent OYb2V3 square pyramids, a cornercorner with one OYb2V3 trigonal bipyramid, corners with three OYbV3 trigonal pyramids, and edges with two equivalent OYb2V3 trigonal bipyramids. In the second 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 square pyramids, corners with two equivalent OYb2V3 trigonal bipyramids, corners with three OYbV3 trigonal pyramids, and edges with three equivalent OYb2V3 square 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 in a 5-coordinate geometry to two equivalent Yb2+ and three V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Yb2+ and three equivalent V+3.50+ atoms to form distorted OYb2V3 trigonal bipyramids that share corners with two equivalent OYb2V3 square pyramids, corners with three OYbV3 trigonal pyramids, an edgeedge with one OYb2V3 square pyramid, edges with four equivalent OYb2V3 trigonal bipyramids, and edges with two equivalent OYbV3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V+3.50+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Yb2+ and three equivalent V+3.50+ atoms to form distorted OYb2V3 square pyramids that share corners with two equivalent OYb2V3 trigonal bipyramids, corners with four OYbV3 trigonal pyramids, edges with four equivalent OYb2V3 square pyramids, an edgeedge with one OYb2V3 trigonal bipyramid, and edges with three equivalent OYbV3 trigonal pyramids.

• 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: 1704832
• Report Number(s): mp-1215841
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-V-Yb
YbV4O8
crystal structure