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Title: Materials Data on Cs3LaN18 by Materials Project

Abstract

Cs3LaN18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.27–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to fifteen N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.20–3.83 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.18–3.47 Å. La3+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of La–N bond distances ranging from 2.55–2.85 Å. There are nineteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the third N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cs1+, one La3+, and one N+0.33- atom. The N–N bondmore » length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one N+0.33- atom. The N–N bond length is 1.20 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the tenth N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four Cs1+ and one N+0.33- atom. In the eleventh N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the thirteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to three Cs1+ and one N+0.33- atom. In the fourteenth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the fifteenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.19 Å. In the sixteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two Cs1+, one La3+, and one N+0.33- atom. In the seventeenth N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one La3+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the eighteenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the nineteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to four Cs1+ and one N+0.33- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203144
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; Cs3LaN18; Cs-La-N
OSTI Identifier:
1746291
DOI:
https://doi.org/10.17188/1746291

Citation Formats

The Materials Project. Materials Data on Cs3LaN18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746291.
The Materials Project. Materials Data on Cs3LaN18 by Materials Project. United States. doi:https://doi.org/10.17188/1746291
The Materials Project. 2020. "Materials Data on Cs3LaN18 by Materials Project". United States. doi:https://doi.org/10.17188/1746291. https://www.osti.gov/servlets/purl/1746291. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1746291,
title = {Materials Data on Cs3LaN18 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3LaN18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.27–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to fifteen N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.20–3.83 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.18–3.47 Å. La3+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of La–N bond distances ranging from 2.55–2.85 Å. There are nineteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the third N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one N+0.33- atom. The N–N bond length is 1.20 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the tenth N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four Cs1+ and one N+0.33- atom. In the eleventh N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the thirteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to three Cs1+ and one N+0.33- atom. In the fourteenth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the fifteenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.19 Å. In the sixteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two Cs1+, one La3+, and one N+0.33- atom. In the seventeenth N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one La3+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the eighteenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the nineteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to four Cs1+ and one N+0.33- atom.},
doi = {10.17188/1746291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}