U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on VP2(HO)6 by Materials Project
Abstract
VP2(HO)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent PH2O2 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.33 Å. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are three inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.97 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V2+ and one P5+ atom. In the second O2- site, O2- is bondedmore »
- Publication Date:
- Other Number(s):
- mp-735524
- 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-O-P-V; VP2(HO)6; crystal structure
- OSTI Identifier:
- 1287809
- DOI:
- https://doi.org/10.17188/1287809
Citation Formats
Materials Data on VP2(HO)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287809.
Materials Data on VP2(HO)6 by Materials Project. United States. doi:https://doi.org/10.17188/1287809
2020.
"Materials Data on VP2(HO)6 by Materials Project". United States. doi:https://doi.org/10.17188/1287809. https://www.osti.gov/servlets/purl/1287809. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1287809,
title = {Materials Data on VP2(HO)6 by Materials Project},
abstractNote = {VP2(HO)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent PH2O2 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.33 Å. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are three inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.97 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two equivalent H atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V2+ atom.},
doi = {10.17188/1287809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 24 00:00:00 EDT 2020},
month = {Fri Jul 24 00:00:00 EDT 2020}
}