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Title: Materials Data on LiLa(CN2)2 by Materials Project

Abstract

LiLa(CN2)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are one shorter (2.09 Å) and three longer (2.12 Å) Li–N bond lengths. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.59–2.71 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, two equivalent La3+, and one C4+ atom to form distorted corner-sharing NLiLa2C trigonal pyramids. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent La3+ and one C4+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, one La3+, and one C4+more » atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two equivalent La3+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-1189974
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; LiLa(CN2)2; C-La-Li-N
OSTI Identifier:
1662446
DOI:
https://doi.org/10.17188/1662446

Citation Formats

The Materials Project. Materials Data on LiLa(CN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662446.
The Materials Project. Materials Data on LiLa(CN2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662446
The Materials Project. 2020. "Materials Data on LiLa(CN2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662446. https://www.osti.gov/servlets/purl/1662446. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1662446,
title = {Materials Data on LiLa(CN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiLa(CN2)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are one shorter (2.09 Å) and three longer (2.12 Å) Li–N bond lengths. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.59–2.71 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, two equivalent La3+, and one C4+ atom to form distorted corner-sharing NLiLa2C trigonal pyramids. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent La3+ and one C4+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, one La3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two equivalent La3+, and one C4+ atom.},
doi = {10.17188/1662446},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}