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Title: Materials Data on LiPH2S3N7 by Materials Project

Abstract

LiN4PH2(NS)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two LiN4 clusters and one PH2(NS)3 cluster. In each LiN4 cluster, Li1+ is bonded in a rectangular see-saw-like geometry to four N+0.29- atoms. There are a spread of Li–N bond distances ranging from 2.12–2.28 Å. There are four inequivalent N+0.29- sites. In the first N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the second N+0.29- site, N+0.29- is bonded in a distorted single-bond geometry to one Li1+ atom. In the third N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the fourth N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the PH2(NS)3 cluster, P5+ is bonded in a 4-coordinate geometry to one N+0.29- and three S2- atoms. The P–N bond length is 1.63 Å. There are a spread of P–S bond distances ranging from 1.94–2.12 Å. There are three inequivalent N+0.29- sites. In the first N+0.29- site, N+0.29- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+0.29- site, N+0.29- is bonded inmore » a 1-coordinate geometry to one S2- atom. The N–S bond length is 3.27 Å. In the third N+0.29- site, N+0.29- is bonded in a 2-coordinate geometry to two equivalent S2- atoms. There are one shorter (3.30 Å) and one longer (3.31 Å) N–S bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.29- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.29- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ and three N+0.29- atoms.« less

Publication Date:
Other Number(s):
mp-1212315
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; LiPH2S3N7; H-Li-N-P-S
OSTI Identifier:
1652496
DOI:
https://doi.org/10.17188/1652496

Citation Formats

The Materials Project. Materials Data on LiPH2S3N7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652496.
The Materials Project. Materials Data on LiPH2S3N7 by Materials Project. United States. doi:https://doi.org/10.17188/1652496
The Materials Project. 2019. "Materials Data on LiPH2S3N7 by Materials Project". United States. doi:https://doi.org/10.17188/1652496. https://www.osti.gov/servlets/purl/1652496. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652496,
title = {Materials Data on LiPH2S3N7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiN4PH2(NS)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two LiN4 clusters and one PH2(NS)3 cluster. In each LiN4 cluster, Li1+ is bonded in a rectangular see-saw-like geometry to four N+0.29- atoms. There are a spread of Li–N bond distances ranging from 2.12–2.28 Å. There are four inequivalent N+0.29- sites. In the first N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the second N+0.29- site, N+0.29- is bonded in a distorted single-bond geometry to one Li1+ atom. In the third N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the fourth N+0.29- site, N+0.29- is bonded in a single-bond geometry to one Li1+ atom. In the PH2(NS)3 cluster, P5+ is bonded in a 4-coordinate geometry to one N+0.29- and three S2- atoms. The P–N bond length is 1.63 Å. There are a spread of P–S bond distances ranging from 1.94–2.12 Å. There are three inequivalent N+0.29- sites. In the first N+0.29- site, N+0.29- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+0.29- site, N+0.29- is bonded in a 1-coordinate geometry to one S2- atom. The N–S bond length is 3.27 Å. In the third N+0.29- site, N+0.29- is bonded in a 2-coordinate geometry to two equivalent S2- atoms. There are one shorter (3.30 Å) and one longer (3.31 Å) N–S bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.29- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.29- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ and three N+0.29- atoms.},
doi = {10.17188/1652496},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}