U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiVP2H5O9 by Materials Project
Abstract
LiVP2H5O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.72 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.15–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-774186
- 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; LiVP2H5O9; H-Li-O-P-V
- OSTI Identifier:
- 1302407
- DOI:
- https://doi.org/10.17188/1302407
Citation Formats
The Materials Project. Materials Data on LiVP2H5O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1302407.
The Materials Project. Materials Data on LiVP2H5O9 by Materials Project. United States. doi:https://doi.org/10.17188/1302407
The Materials Project. 2020.
"Materials Data on LiVP2H5O9 by Materials Project". United States. doi:https://doi.org/10.17188/1302407. https://www.osti.gov/servlets/purl/1302407. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302407,
title = {Materials Data on LiVP2H5O9 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVP2H5O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.72 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.15–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.35 Å) H–O bond length. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one V2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V2+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V2+ and one P5+ atom.},
doi = {10.17188/1302407},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}