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Title: Materials Data on Sr4Li2Ta2Al2N8O by Materials Project

Abstract

Li2Sr4Ta2Al2N8O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and one O2- atom. There are one shorter (2.13 Å) and one longer (2.66 Å) Li–N bond lengths. The Li–O bond length is 1.86 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Sr–N bond distances ranging from 2.65–2.98 Å. The Sr–O bond length is 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to seven N3- and one O2- atom. There are a spread of Sr–N bond distances ranging from 2.70–3.27 Å. The Sr–O bond length is 2.95 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.93–1.96 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four equivalent TaN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.86–1.89 Å. There are four inequivalent N3- sites. In themore » first N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+, one Ta5+, and one Al3+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+, one Ta5+, and one Al3+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+, one Ta5+, and one Al3+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Li1+, two Sr2+, one Ta5+, and one Al3+ atom. O2- is bonded in a distorted octahedral geometry to two equivalent Li1+ and four Sr2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1203018
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; Sr4Li2Ta2Al2N8O; Al-Li-N-O-Sr-Ta
OSTI Identifier:
1672470
DOI:
https://doi.org/10.17188/1672470

Citation Formats

The Materials Project. Materials Data on Sr4Li2Ta2Al2N8O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672470.
The Materials Project. Materials Data on Sr4Li2Ta2Al2N8O by Materials Project. United States. doi:https://doi.org/10.17188/1672470
The Materials Project. 2020. "Materials Data on Sr4Li2Ta2Al2N8O by Materials Project". United States. doi:https://doi.org/10.17188/1672470. https://www.osti.gov/servlets/purl/1672470. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672470,
title = {Materials Data on Sr4Li2Ta2Al2N8O by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Sr4Ta2Al2N8O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and one O2- atom. There are one shorter (2.13 Å) and one longer (2.66 Å) Li–N bond lengths. The Li–O bond length is 1.86 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Sr–N bond distances ranging from 2.65–2.98 Å. The Sr–O bond length is 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to seven N3- and one O2- atom. There are a spread of Sr–N bond distances ranging from 2.70–3.27 Å. The Sr–O bond length is 2.95 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.93–1.96 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four equivalent TaN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.86–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+, one Ta5+, and one Al3+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+, one Ta5+, and one Al3+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+, one Ta5+, and one Al3+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Li1+, two Sr2+, one Ta5+, and one Al3+ atom. O2- is bonded in a distorted octahedral geometry to two equivalent Li1+ and four Sr2+ atoms.},
doi = {10.17188/1672470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}