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Title: Materials Data on Li2B2Se5 by Materials Project

Abstract

Li2B2Se5 is Chalcostibite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five Se+0.40- atoms to form distorted LiSe5 square pyramids that share a cornercorner with one LiSe5 square pyramid, corners with eight equivalent BSe4 tetrahedra, and edges with two equivalent LiSe5 square pyramids. There are a spread of Li–Se bond distances ranging from 2.59–2.85 Å. B is bonded to four Se+0.40- atoms to form BSe4 tetrahedra that share corners with eight equivalent LiSe5 square pyramids and corners with three equivalent BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.07–2.09 Å. There are three inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form corner-sharing SeLi2B2 tetrahedra. In the second Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form a mixture of distorted corner and edge-sharing SeLi2B2 tetrahedra. In the third Se+0.40- site, Se+0.40- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B atom.

Publication Date:
Other Number(s):
mp-30100
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; Li2B2Se5; B-Li-Se
OSTI Identifier:
1204526
DOI:
https://doi.org/10.17188/1204526

Citation Formats

The Materials Project. Materials Data on Li2B2Se5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204526.
The Materials Project. Materials Data on Li2B2Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1204526
The Materials Project. 2020. "Materials Data on Li2B2Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1204526. https://www.osti.gov/servlets/purl/1204526. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1204526,
title = {Materials Data on Li2B2Se5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2B2Se5 is Chalcostibite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five Se+0.40- atoms to form distorted LiSe5 square pyramids that share a cornercorner with one LiSe5 square pyramid, corners with eight equivalent BSe4 tetrahedra, and edges with two equivalent LiSe5 square pyramids. There are a spread of Li–Se bond distances ranging from 2.59–2.85 Å. B is bonded to four Se+0.40- atoms to form BSe4 tetrahedra that share corners with eight equivalent LiSe5 square pyramids and corners with three equivalent BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.07–2.09 Å. There are three inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form corner-sharing SeLi2B2 tetrahedra. In the second Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form a mixture of distorted corner and edge-sharing SeLi2B2 tetrahedra. In the third Se+0.40- site, Se+0.40- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B atom.},
doi = {10.17188/1204526},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}