U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiV(PO4)2 by Materials Project
Abstract
LiV(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.79–2.98 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.49 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.94 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.89 Å) V–O bond length. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-689929
- 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; LiV(PO4)2; Li-O-P-V
- OSTI Identifier:
- 1284448
- DOI:
- https://doi.org/10.17188/1284448
Citation Formats
The Materials Project. Materials Data on LiV(PO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284448.
The Materials Project. Materials Data on LiV(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284448
The Materials Project. 2020.
"Materials Data on LiV(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1284448. https://www.osti.gov/servlets/purl/1284448. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284448,
title = {Materials Data on LiV(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiV(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.79–2.98 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.49 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.94 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.89 Å) V–O bond length. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.94 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom.},
doi = {10.17188/1284448},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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