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Title: Materials Data on Li10Zn(PS4)4 by Materials Project

Abstract

(LiS)7Li2PS3Li5(PS4)2Li6Zn(PS5)2ZnS(PS1)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of seven lish molecules; one Li2PS3 cluster; three PS1 clusters; one ZnS cluster; one Li5(PS4)2 ribbon oriented in the (-1, 1, 0) direction; and one Li6Zn(PS5)2 ribbon oriented in the (-1, 1, 0) direction. In the Li2PS3 cluster, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one S2- atom. The Li–S bond length is 1.87 Å. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one S2- atom. The Li–S bond length is 1.89 Å. P5+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.37–2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Li1+ and 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 distorted single-bond geometry to one Li1+ and one P5+ atom. In each PS1 cluster, P5+ is bondedmore » in a distorted single-bond geometry to one S2- atom. The P–S bond length is 1.34 Å. S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ZnS cluster, Zn2+ is bonded in a distorted single-bond geometry to one S2- atom. The Zn–S bond length is 1.76 Å. S2- is bonded in a distorted single-bond geometry to one Zn2+ atom. In the Li5(PS4)2 ribbon, there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.10 Å) and one longer (2.28 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.20 Å) and one longer (2.33 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.20 Å) and one longer (2.29 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.10 Å) and one longer (2.29 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Li–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to two S2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) P–S bond length. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.84–2.69 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the seventh S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Li1+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the Li6Zn(PS5)2 ribbon, there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted single-bond geometry to two S2- atoms. There are one shorter (1.77 Å) and one longer (2.97 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to two S2- atoms. There are one shorter (1.78 Å) and one longer (2.97 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.23 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.15 Å) and one longer (2.24 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two S2- atoms. There are one shorter (2.22 Å) and one longer (2.25 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.33 Å) and one longer (2.41 Å) Li–S bond lengths. Zn2+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.14 Å) and one longer (2.18 Å) Zn–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.80–2.70 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to two S2- atoms. There is one shorter (1.82 Å) and one longer (1.88 Å) P–S bond length. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Li1+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and one Zn2+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one Zn2+ atom. In the ninth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a distorted single-bond geometry to one Li1+ atom.« less

Publication Date:
Other Number(s):
mp-1147692
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; Li10Zn(PS4)4; Li-P-S-Zn
OSTI Identifier:
1722394
DOI:
https://doi.org/10.17188/1722394

Citation Formats

The Materials Project. Materials Data on Li10Zn(PS4)4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1722394.
The Materials Project. Materials Data on Li10Zn(PS4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1722394
The Materials Project. 2018. "Materials Data on Li10Zn(PS4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1722394. https://www.osti.gov/servlets/purl/1722394. Pub date:Thu Dec 27 00:00:00 EST 2018
@article{osti_1722394,
title = {Materials Data on Li10Zn(PS4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {(LiS)7Li2PS3Li5(PS4)2Li6Zn(PS5)2ZnS(PS1)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of seven lish molecules; one Li2PS3 cluster; three PS1 clusters; one ZnS cluster; one Li5(PS4)2 ribbon oriented in the (-1, 1, 0) direction; and one Li6Zn(PS5)2 ribbon oriented in the (-1, 1, 0) direction. In the Li2PS3 cluster, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one S2- atom. The Li–S bond length is 1.87 Å. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one S2- atom. The Li–S bond length is 1.89 Å. P5+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.37–2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Li1+ and 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 distorted single-bond geometry to one Li1+ and one P5+ atom. In each PS1 cluster, P5+ is bonded in a distorted single-bond geometry to one S2- atom. The P–S bond length is 1.34 Å. S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ZnS cluster, Zn2+ is bonded in a distorted single-bond geometry to one S2- atom. The Zn–S bond length is 1.76 Å. S2- is bonded in a distorted single-bond geometry to one Zn2+ atom. In the Li5(PS4)2 ribbon, there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.10 Å) and one longer (2.28 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.20 Å) and one longer (2.33 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.20 Å) and one longer (2.29 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.10 Å) and one longer (2.29 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Li–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to two S2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) P–S bond length. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.84–2.69 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the seventh S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Li1+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the Li6Zn(PS5)2 ribbon, there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted single-bond geometry to two S2- atoms. There are one shorter (1.77 Å) and one longer (2.97 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to two S2- atoms. There are one shorter (1.78 Å) and one longer (2.97 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.23 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.15 Å) and one longer (2.24 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two S2- atoms. There are one shorter (2.22 Å) and one longer (2.25 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.33 Å) and one longer (2.41 Å) Li–S bond lengths. Zn2+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.14 Å) and one longer (2.18 Å) Zn–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.80–2.70 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to two S2- atoms. There is one shorter (1.82 Å) and one longer (1.88 Å) P–S bond length. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Li1+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and one Zn2+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one Zn2+ atom. In the ninth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a distorted single-bond geometry to one Li1+ atom.},
doi = {10.17188/1722394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {12}
}