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Title: Materials Data on Na4Ca2SiAs4 by Materials Project

Abstract

Na4Ca2SiAs4 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 3.03–3.35 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with eight NaAs4 tetrahedra, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.91–3.11 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with eight NaAs4 tetrahedra, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.91–3.09 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with eight NaAs4 tetrahedra, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.99–3.12 Å. There are two inequivalent Ca2+ sites. Inmore » the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Ca–As bond distances ranging from 3.02–3.17 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ca–As bond distances ranging from 3.01–3.44 Å. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners with six NaAs4 tetrahedra and edges with three NaAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.38–2.42 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to four Na1+, three Ca2+, and one Si4+ atom. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Ca2+, and one Si4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Ca2+, and one Si4+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Ca2+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1221206
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; Na4Ca2SiAs4; As-Ca-Na-Si
OSTI Identifier:
1738153
DOI:
https://doi.org/10.17188/1738153

Citation Formats

The Materials Project. Materials Data on Na4Ca2SiAs4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738153.
The Materials Project. Materials Data on Na4Ca2SiAs4 by Materials Project. United States. doi:https://doi.org/10.17188/1738153
The Materials Project. 2020. "Materials Data on Na4Ca2SiAs4 by Materials Project". United States. doi:https://doi.org/10.17188/1738153. https://www.osti.gov/servlets/purl/1738153. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738153,
title = {Materials Data on Na4Ca2SiAs4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Ca2SiAs4 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 3.03–3.35 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with eight NaAs4 tetrahedra, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.91–3.11 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with eight NaAs4 tetrahedra, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.91–3.09 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with eight NaAs4 tetrahedra, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.99–3.12 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Ca–As bond distances ranging from 3.02–3.17 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ca–As bond distances ranging from 3.01–3.44 Å. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners with six NaAs4 tetrahedra and edges with three NaAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.38–2.42 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to four Na1+, three Ca2+, and one Si4+ atom. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Ca2+, and one Si4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Ca2+, and one Si4+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Ca2+, and one Si4+ atom.},
doi = {10.17188/1738153},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}