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Title: Materials Data on Na3Sb5F18 by Materials Project

Abstract

Na3Sb5F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.88 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.35 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.72 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.21 Å. In the fourth Sb3+ site, Sb3+more » is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.62 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.57 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted tetrahedral geometry to three Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Sb3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Sb3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to three Na1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28286
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; Na3Sb5F18; F-Na-Sb
OSTI Identifier:
1202415
DOI:
https://doi.org/10.17188/1202415

Citation Formats

The Materials Project. Materials Data on Na3Sb5F18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202415.
The Materials Project. Materials Data on Na3Sb5F18 by Materials Project. United States. doi:https://doi.org/10.17188/1202415
The Materials Project. 2020. "Materials Data on Na3Sb5F18 by Materials Project". United States. doi:https://doi.org/10.17188/1202415. https://www.osti.gov/servlets/purl/1202415. Pub date:Sun May 31 00:00:00 EDT 2020
@article{osti_1202415,
title = {Materials Data on Na3Sb5F18 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Sb5F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.88 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.35 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.72 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.21 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.62 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.57 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted tetrahedral geometry to three Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Sb3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Sb3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to three Na1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two Sb3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.},
doi = {10.17188/1202415},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 31 00:00:00 EDT 2020},
month = {Sun May 31 00:00:00 EDT 2020}
}