skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na3Li3N2 by Materials Project

Abstract

Na3Li3N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.56 Å) and two longer (2.61 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.53 Å) and one longer (2.67 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Na–N bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.92 Å) and one longer (1.94 Å) Li–N bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.21 Å) and two longer (2.49 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There ismore » one shorter (1.92 Å) and one longer (1.95 Å) Li–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to five Na1+ and three Li1+ atoms. In the second N3- site, N3- is bonded to four Na1+ and four Li1+ atoms to form a mixture of distorted edge and corner-sharing NNa4Li4 hexagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-29928
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; Na3Li3N2; Li-N-Na
OSTI Identifier:
1204349
DOI:
https://doi.org/10.17188/1204349

Citation Formats

The Materials Project. Materials Data on Na3Li3N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204349.
The Materials Project. Materials Data on Na3Li3N2 by Materials Project. United States. doi:https://doi.org/10.17188/1204349
The Materials Project. 2020. "Materials Data on Na3Li3N2 by Materials Project". United States. doi:https://doi.org/10.17188/1204349. https://www.osti.gov/servlets/purl/1204349. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1204349,
title = {Materials Data on Na3Li3N2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Li3N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.56 Å) and two longer (2.61 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.53 Å) and one longer (2.67 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Na–N bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.92 Å) and one longer (1.94 Å) Li–N bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.21 Å) and two longer (2.49 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.92 Å) and one longer (1.95 Å) Li–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to five Na1+ and three Li1+ atoms. In the second N3- site, N3- is bonded to four Na1+ and four Li1+ atoms to form a mixture of distorted edge and corner-sharing NNa4Li4 hexagonal bipyramids.},
doi = {10.17188/1204349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}