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Title: Materials Data on Sr2Li7CuN4 by Materials Project

Abstract

Li7Sr2CuN4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.13 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.10 Å) and one longer (2.16 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. All Li–N bond lengths are 2.16 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.11 Å) and one longer (2.14 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.93 Å. In the sixth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.88 Å. In the seventh Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms.more » Both Li–N bond lengths are 1.93 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Sr–N bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.63 Å) and two longer (2.69 Å) Sr–N bond lengths. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.87 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Li1+ and two equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing NSr2Li5 pentagonal bipyramids. In the second N3- site, N3- is bonded to three Li1+, two equivalent Sr2+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing NSr2Li3Cu2 pentagonal bipyramids. In the third N3- site, N3- is bonded to five Li1+ and two equivalent Sr2+ atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with six NSr2Li3Cu2 pentagonal bipyramids and edges with four NSr2Li5 pentagonal bipyramids. In the fourth N3- site, N3- is bonded to five Li1+ and two equivalent Sr2+ atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with six NSr2Li5 pentagonal bipyramids and edges with four NSr2Li3Cu2 pentagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1218762
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; Sr2Li7CuN4; Cu-Li-N-Sr
OSTI Identifier:
1685940
DOI:
https://doi.org/10.17188/1685940

Citation Formats

The Materials Project. Materials Data on Sr2Li7CuN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685940.
The Materials Project. Materials Data on Sr2Li7CuN4 by Materials Project. United States. doi:https://doi.org/10.17188/1685940
The Materials Project. 2020. "Materials Data on Sr2Li7CuN4 by Materials Project". United States. doi:https://doi.org/10.17188/1685940. https://www.osti.gov/servlets/purl/1685940. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1685940,
title = {Materials Data on Sr2Li7CuN4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7Sr2CuN4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.13 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.10 Å) and one longer (2.16 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. All Li–N bond lengths are 2.16 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.11 Å) and one longer (2.14 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.93 Å. In the sixth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.88 Å. In the seventh Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.93 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Sr–N bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.63 Å) and two longer (2.69 Å) Sr–N bond lengths. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.87 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Li1+ and two equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing NSr2Li5 pentagonal bipyramids. In the second N3- site, N3- is bonded to three Li1+, two equivalent Sr2+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing NSr2Li3Cu2 pentagonal bipyramids. In the third N3- site, N3- is bonded to five Li1+ and two equivalent Sr2+ atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with six NSr2Li3Cu2 pentagonal bipyramids and edges with four NSr2Li5 pentagonal bipyramids. In the fourth N3- site, N3- is bonded to five Li1+ and two equivalent Sr2+ atoms to form distorted NSr2Li5 pentagonal bipyramids that share corners with six NSr2Li5 pentagonal bipyramids and edges with four NSr2Li3Cu2 pentagonal bipyramids.},
doi = {10.17188/1685940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}