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Title: Materials Data on Na3SbH30S3N10 by Materials Project

Abstract

Na3SbN8H24S3(NH3)2 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and two Na3SbN8H24S3 clusters. In each Na3SbN8H24S3 cluster, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three N3-, one H1+, and two S2- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.49 Å. The Na–H bond length is 2.45 Å. There are one shorter (2.94 Å) and one longer (2.99 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3-, two H1+, and two S2- atoms. There are a spread of Na–N bond distances ranging from 2.47–2.50 Å. There are one shorter (2.63 Å) and one longer (2.67 Å) Na–H bond lengths. There are one shorter (2.91 Å) and one longer (2.94 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two N3-, one H1+, and two S2- atoms. There are one shorter (2.43 Å) and one longer (2.49 Å) Na–N bond lengths. The Na–H bond length is 2.59 Å. There are one shorter (2.82 Å) andmore » one longer (2.93 Å) Na–S bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Sb–S bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the seventh N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the eighth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Na1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Na1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Na1+ and one Sb3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-782105
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; Na3SbH30S3N10; H-N-Na-S-Sb
OSTI Identifier:
1307627
DOI:
https://doi.org/10.17188/1307627

Citation Formats

The Materials Project. Materials Data on Na3SbH30S3N10 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1307627.
The Materials Project. Materials Data on Na3SbH30S3N10 by Materials Project. United States. doi:https://doi.org/10.17188/1307627
The Materials Project. 2016. "Materials Data on Na3SbH30S3N10 by Materials Project". United States. doi:https://doi.org/10.17188/1307627. https://www.osti.gov/servlets/purl/1307627. Pub date:Fri Aug 26 00:00:00 EDT 2016
@article{osti_1307627,
title = {Materials Data on Na3SbH30S3N10 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3SbN8H24S3(NH3)2 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and two Na3SbN8H24S3 clusters. In each Na3SbN8H24S3 cluster, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three N3-, one H1+, and two S2- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.49 Å. The Na–H bond length is 2.45 Å. There are one shorter (2.94 Å) and one longer (2.99 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3-, two H1+, and two S2- atoms. There are a spread of Na–N bond distances ranging from 2.47–2.50 Å. There are one shorter (2.63 Å) and one longer (2.67 Å) Na–H bond lengths. There are one shorter (2.91 Å) and one longer (2.94 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two N3-, one H1+, and two S2- atoms. There are one shorter (2.43 Å) and one longer (2.49 Å) Na–N bond lengths. The Na–H bond length is 2.59 Å. There are one shorter (2.82 Å) and one longer (2.93 Å) Na–S bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Sb–S bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the seventh N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the eighth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Na1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Na1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Na1+ and one Sb3+ atom.},
doi = {10.17188/1307627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {8}
}