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Title: Materials Data on Li2Fe(PS3)2 by Materials Project

Abstract

Li2FeP2S6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.60–2.65 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are three shorter (2.71 Å) and three longer (2.72 Å) Li–S bond lengths. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent LiS6 octahedra and edges with three equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Fe–S bond distances ranging from 2.48–2.61 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. In the secondmore » P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.05 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the second S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the third S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the fourth S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the fifth S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the sixth S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-867714
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; Li2Fe(PS3)2; Fe-Li-P-S
OSTI Identifier:
1312122
DOI:
https://doi.org/10.17188/1312122

Citation Formats

The Materials Project. Materials Data on Li2Fe(PS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312122.
The Materials Project. Materials Data on Li2Fe(PS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1312122
The Materials Project. 2020. "Materials Data on Li2Fe(PS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1312122. https://www.osti.gov/servlets/purl/1312122. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1312122,
title = {Materials Data on Li2Fe(PS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeP2S6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.60–2.65 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are three shorter (2.71 Å) and three longer (2.72 Å) Li–S bond lengths. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent LiS6 octahedra and edges with three equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Fe–S bond distances ranging from 2.48–2.61 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.05 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the second S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the third S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the fourth S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the fifth S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids. In the sixth S2- site, S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids.},
doi = {10.17188/1312122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}