U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiVPO4 by Materials Project
Abstract
LiVPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 2.16–2.23 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 2.16–2.24 Å. In the third V2+ site, V2+ is bonded to sixmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-765022
- 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; LiVPO4; Li-O-P-V
- OSTI Identifier:
- 1295574
- DOI:
- https://doi.org/10.17188/1295574
Citation Formats
The Materials Project. Materials Data on LiVPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1295574.
The Materials Project. Materials Data on LiVPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1295574
The Materials Project. 2020.
"Materials Data on LiVPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1295574. https://www.osti.gov/servlets/purl/1295574. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1295574,
title = {Materials Data on LiVPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 2.16–2.23 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 2.16–2.24 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 2.16–2.23 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V2+, and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+, two V2+, and one P5+ atom to form distorted corner-sharing OLiV2P tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two V2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiV2P tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two V2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiV2P tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two V2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiV2P tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two V2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiV2P tetrahedra.},
doi = {10.17188/1295574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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