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Title: Materials Data on Li2In2SiSe6 by Materials Project

Abstract

Li2In2SiSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.67–2.90 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.66–2.71 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with three equivalent LiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.63–2.67 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with three equivalent LiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. Si4+ is bondedmore » to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SeLi2In2 tetrahedra. In the second Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SeLi2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1191817
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; Li2In2SiSe6; In-Li-Se-Si
OSTI Identifier:
1672964
DOI:
https://doi.org/10.17188/1672964

Citation Formats

The Materials Project. Materials Data on Li2In2SiSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672964.
The Materials Project. Materials Data on Li2In2SiSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1672964
The Materials Project. 2020. "Materials Data on Li2In2SiSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1672964. https://www.osti.gov/servlets/purl/1672964. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672964,
title = {Materials Data on Li2In2SiSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2In2SiSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.67–2.90 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.66–2.71 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with three equivalent LiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.63–2.67 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with three equivalent LiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SeLi2In2 tetrahedra. In the second Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SeLi2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom.},
doi = {10.17188/1672964},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}