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Title: Materials Data on Li7PN4 by Materials Project

Abstract

Li7PN4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. All Li–N bond lengths are 1.99 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent PN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. All Li–N bond lengths are 2.12 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four PN4 tetrahedra, corners with nine LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.26 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent PN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one PN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.18 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bondedmore » to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two PN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one PN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All P–N bond lengths are 1.68 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All P–N bond lengths are 1.70 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one P5+ atom. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one P5+ atom. In the third N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one P5+ atom. There are a spread of N–Li bond distances ranging from 2.00–2.18 Å.« less

Publication Date:
Other Number(s):
mp-14712
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li7PN4; Li-N-P
OSTI Identifier:
1190846
DOI:
https://doi.org/10.17188/1190846

Citation Formats

The Materials Project. Materials Data on Li7PN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190846.
The Materials Project. Materials Data on Li7PN4 by Materials Project. United States. doi:https://doi.org/10.17188/1190846
The Materials Project. 2020. "Materials Data on Li7PN4 by Materials Project". United States. doi:https://doi.org/10.17188/1190846. https://www.osti.gov/servlets/purl/1190846. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1190846,
title = {Materials Data on Li7PN4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7PN4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. All Li–N bond lengths are 1.99 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent PN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. All Li–N bond lengths are 2.12 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four PN4 tetrahedra, corners with nine LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.26 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent PN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one PN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.18 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two PN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one PN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All P–N bond lengths are 1.68 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All P–N bond lengths are 1.70 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one P5+ atom. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one P5+ atom. In the third N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one P5+ atom. There are a spread of N–Li bond distances ranging from 2.00–2.18 Å.},
doi = {10.17188/1190846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}