U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YVO3 by Materials Project
Abstract
YVO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent VO5 trigonal bipyramids, edges with six YO7 pentagonal bipyramids, and edges with three equivalent VO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.47 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent VO5 trigonal bipyramids, edges with six equivalent YO7 pentagonal bipyramids, and edges with three equivalent VO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.52 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three YO7 pentagonal bipyramids, corners with six equivalent VO5 trigonal bipyramids, and edges with three YO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.92–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent V3+ atoms to form distorted OYV3 trigonal pyramids thatmore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-3770
- 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; YVO3; O-V-Y
- OSTI Identifier:
- 1320709
- DOI:
- https://doi.org/10.17188/1320709
Citation Formats
The Materials Project. Materials Data on YVO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320709.
The Materials Project. Materials Data on YVO3 by Materials Project. United States. doi:https://doi.org/10.17188/1320709
The Materials Project. 2020.
"Materials Data on YVO3 by Materials Project". United States. doi:https://doi.org/10.17188/1320709. https://www.osti.gov/servlets/purl/1320709. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1320709,
title = {Materials Data on YVO3 by Materials Project},
author = {The Materials Project},
abstractNote = {YVO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent VO5 trigonal bipyramids, edges with six YO7 pentagonal bipyramids, and edges with three equivalent VO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.47 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent VO5 trigonal bipyramids, edges with six equivalent YO7 pentagonal bipyramids, and edges with three equivalent VO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.52 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three YO7 pentagonal bipyramids, corners with six equivalent VO5 trigonal bipyramids, and edges with three YO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.92–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent V3+ atoms to form distorted OYV3 trigonal pyramids that share corners with six equivalent OY3V tetrahedra, corners with six OYV3 trigonal pyramids, and edges with three equivalent OY3V tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent V3+ atoms to form OYV3 trigonal pyramids that share corners with six equivalent OY3V tetrahedra, corners with six equivalent OYV3 trigonal pyramids, and edges with three equivalent OY3V tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one V3+ atom to form distorted OY3V tetrahedra that share corners with ten OY3V tetrahedra, corners with four equivalent OYV3 trigonal pyramids, edges with three equivalent OY3V tetrahedra, and an edgeedge with one OYV3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one V3+ atom to form OY3V tetrahedra that share corners with ten OY3V tetrahedra, corners with two equivalent OYV3 trigonal pyramids, edges with three equivalent OY3V tetrahedra, and edges with two equivalent OYV3 trigonal pyramids.},
doi = {10.17188/1320709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}