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Title: Materials Data on Na4Sr2TiAs4 by Materials Project

Abstract

Na4Sr2TiAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.17–3.41 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent TiAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, and an edgeedge with one TiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.96–3.28 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent TiAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, and an edgeedge with one TiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.94–3.27 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent TiAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, and an edgeedge with one TiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.97–3.31 Å. Theremore » are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.18–3.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.13–3.62 Å. Ti4+ is bonded to four As3- atoms to form TiAs4 tetrahedra that share corners with six NaAs4 trigonal pyramids and edges with three NaAs4 trigonal pyramids. There are a spread of Ti–As bond distances ranging from 2.47–2.52 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to four Na1+, four Sr2+, and one Ti4+ atom. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Sr2+, and one Ti4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Sr2+, and one Ti4+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Sr2+, and one Ti4+ atom.« less

Publication Date:
Other Number(s):
mp-1221156
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; Na4Sr2TiAs4; As-Na-Sr-Ti
OSTI Identifier:
1728992
DOI:
https://doi.org/10.17188/1728992

Citation Formats

The Materials Project. Materials Data on Na4Sr2TiAs4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728992.
The Materials Project. Materials Data on Na4Sr2TiAs4 by Materials Project. United States. doi:https://doi.org/10.17188/1728992
The Materials Project. 2020. "Materials Data on Na4Sr2TiAs4 by Materials Project". United States. doi:https://doi.org/10.17188/1728992. https://www.osti.gov/servlets/purl/1728992. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1728992,
title = {Materials Data on Na4Sr2TiAs4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Sr2TiAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.17–3.41 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent TiAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, and an edgeedge with one TiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.96–3.28 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent TiAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, and an edgeedge with one TiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.94–3.27 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent TiAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, and an edgeedge with one TiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.97–3.31 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.18–3.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.13–3.62 Å. Ti4+ is bonded to four As3- atoms to form TiAs4 tetrahedra that share corners with six NaAs4 trigonal pyramids and edges with three NaAs4 trigonal pyramids. There are a spread of Ti–As bond distances ranging from 2.47–2.52 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to four Na1+, four Sr2+, and one Ti4+ atom. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Sr2+, and one Ti4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Sr2+, and one Ti4+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Sr2+, and one Ti4+ atom.},
doi = {10.17188/1728992},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}