DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li3P7 by Materials Project

Abstract

Li3P7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five P+0.43- atoms. There are a spread of Li–P bond distances ranging from 2.64–2.99 Å. In the second Li1+ site, Li1+ is bonded to five P+0.43- atoms to form distorted LiP5 tetrahedra that share corners with three equivalent PLiP3 tetrahedra, a cornercorner with one LiP5 trigonal bipyramid, and an edgeedge with one LiP5 trigonal bipyramid. There are a spread of Li–P bond distances ranging from 2.53–3.09 Å. In the third Li1+ site, Li1+ is bonded to five P+0.43- atoms to form distorted LiP5 trigonal bipyramids that share a cornercorner with one LiP5 tetrahedra, a cornercorner with one PLiP3 tetrahedra, corners with two equivalent PLi3P2 trigonal bipyramids, and an edgeedge with one LiP5 tetrahedra. There are a spread of Li–P bond distances ranging from 2.60–2.97 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 2-coordinate geometry to three Li1+ and two P+0.43- atoms. There are one shorter (2.15 Å) and one longer (2.19 Å) P–P bond lengths. In the second P+0.43- site,more » P+0.43- is bonded in a 5-coordinate geometry to three Li1+ and two P+0.43- atoms. There are one shorter (2.15 Å) and one longer (2.19 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to one Li1+ and three P+0.43- atoms to form distorted PLiP3 tetrahedra that share corners with three equivalent LiP5 tetrahedra, a cornercorner with one LiP5 trigonal bipyramid, and a cornercorner with one PLi3P2 trigonal bipyramid. The P–P bond length is 2.18 Å. In the fourth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Li1+ and three P+0.43- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) P–P bond lengths. In the fifth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to two Li1+ and three P+0.43- atoms. The P–P bond length is 2.25 Å. In the sixth P+0.43- site, P+0.43- is bonded in a 1-coordinate geometry to one Li1+ and three P+0.43- atoms. The P–P bond length is 2.16 Å. In the seventh P+0.43- site, P+0.43- is bonded to three Li1+ and two P+0.43- atoms to form distorted PLi3P2 trigonal bipyramids that share a cornercorner with one PLiP3 tetrahedra and corners with two equivalent LiP5 trigonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-28336
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; Li3P7; Li-P
OSTI Identifier:
1202459
DOI:
https://doi.org/10.17188/1202459

Citation Formats

The Materials Project. Materials Data on Li3P7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202459.
The Materials Project. Materials Data on Li3P7 by Materials Project. United States. doi:https://doi.org/10.17188/1202459
The Materials Project. 2020. "Materials Data on Li3P7 by Materials Project". United States. doi:https://doi.org/10.17188/1202459. https://www.osti.gov/servlets/purl/1202459. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1202459,
title = {Materials Data on Li3P7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3P7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five P+0.43- atoms. There are a spread of Li–P bond distances ranging from 2.64–2.99 Å. In the second Li1+ site, Li1+ is bonded to five P+0.43- atoms to form distorted LiP5 tetrahedra that share corners with three equivalent PLiP3 tetrahedra, a cornercorner with one LiP5 trigonal bipyramid, and an edgeedge with one LiP5 trigonal bipyramid. There are a spread of Li–P bond distances ranging from 2.53–3.09 Å. In the third Li1+ site, Li1+ is bonded to five P+0.43- atoms to form distorted LiP5 trigonal bipyramids that share a cornercorner with one LiP5 tetrahedra, a cornercorner with one PLiP3 tetrahedra, corners with two equivalent PLi3P2 trigonal bipyramids, and an edgeedge with one LiP5 tetrahedra. There are a spread of Li–P bond distances ranging from 2.60–2.97 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 2-coordinate geometry to three Li1+ and two P+0.43- atoms. There are one shorter (2.15 Å) and one longer (2.19 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to three Li1+ and two P+0.43- atoms. There are one shorter (2.15 Å) and one longer (2.19 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to one Li1+ and three P+0.43- atoms to form distorted PLiP3 tetrahedra that share corners with three equivalent LiP5 tetrahedra, a cornercorner with one LiP5 trigonal bipyramid, and a cornercorner with one PLi3P2 trigonal bipyramid. The P–P bond length is 2.18 Å. In the fourth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Li1+ and three P+0.43- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) P–P bond lengths. In the fifth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to two Li1+ and three P+0.43- atoms. The P–P bond length is 2.25 Å. In the sixth P+0.43- site, P+0.43- is bonded in a 1-coordinate geometry to one Li1+ and three P+0.43- atoms. The P–P bond length is 2.16 Å. In the seventh P+0.43- site, P+0.43- is bonded to three Li1+ and two P+0.43- atoms to form distorted PLi3P2 trigonal bipyramids that share a cornercorner with one PLiP3 tetrahedra and corners with two equivalent LiP5 trigonal bipyramids.},
doi = {10.17188/1202459},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}