U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YbV4O8 by Materials Project
Abstract
YbV4O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Yb2+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO4 tetrahedra, edges with four VO5 trigonal bipyramids, and a faceface with one VO5 trigonal bipyramid. There are a spread of Yb–O bond distances ranging from 2.24–2.52 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra, corners with five VO5 trigonal bipyramids, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.37 Å. In the second V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent YbO7 pentagonal bipyramids, corners with eight VO5 trigonal bipyramids, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.86–2.41 Å. In the third V+3.50+ site, V+3.50+ is bonded to fivemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1100842
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; YbV4O8; O-V-Yb
- OSTI Identifier:
- 1692881
- DOI:
- https://doi.org/10.17188/1692881
Citation Formats
The Materials Project. Materials Data on YbV4O8 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1692881.
The Materials Project. Materials Data on YbV4O8 by Materials Project. United States. doi:https://doi.org/10.17188/1692881
The Materials Project. 2018.
"Materials Data on YbV4O8 by Materials Project". United States. doi:https://doi.org/10.17188/1692881. https://www.osti.gov/servlets/purl/1692881. Pub date:Thu Jul 12 00:00:00 EDT 2018
@article{osti_1692881,
title = {Materials Data on YbV4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {YbV4O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Yb2+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO4 tetrahedra, edges with four VO5 trigonal bipyramids, and a faceface with one VO5 trigonal bipyramid. There are a spread of Yb–O bond distances ranging from 2.24–2.52 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra, corners with five VO5 trigonal bipyramids, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.37 Å. In the second V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent YbO7 pentagonal bipyramids, corners with eight VO5 trigonal bipyramids, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.86–2.41 Å. In the third V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent VO4 tetrahedra, corners with five VO5 trigonal bipyramids, edges with two equivalent YbO7 pentagonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.90–2.22 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with five VO5 trigonal bipyramids, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.74–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Yb2+ and two V+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Yb2+ and two V+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form distorted corner-sharing OYbV3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb2+ and two V+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Yb2+ and three V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Yb2+ and two V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms.},
doi = {10.17188/1692881},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 12 00:00:00 EDT 2018},
month = {Thu Jul 12 00:00:00 EDT 2018}
}