U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La3VH3O8 by Materials Project
Abstract
La3VH3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.65 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.62 Å. V4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.98 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one V4+ atom to form a mixture of distorted corner and edge-sharing OLa3V tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one V4+ atom to formmore »
- Publication Date:
- Other Number(s):
- mp-1194534
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; H-La-O-V; La3VH3O8; crystal structure
- OSTI Identifier:
- 1700021
- DOI:
- https://doi.org/10.17188/1700021
Citation Formats
Materials Data on La3VH3O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1700021.
Materials Data on La3VH3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1700021
2020.
"Materials Data on La3VH3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1700021. https://www.osti.gov/servlets/purl/1700021. Pub date:Wed Jun 03 04:00:00 UTC 2020
@article{osti_1700021,
title = {Materials Data on La3VH3O8 by Materials Project},
abstractNote = {La3VH3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.65 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.62 Å. V4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.98 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one V4+ atom to form a mixture of distorted corner and edge-sharing OLa3V tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one V4+ atom to form a mixture of distorted corner and edge-sharing OLa3V tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one H1+ atom.},
doi = {10.17188/1700021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}