U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaB6S4(I3O4)2 by Materials Project
Abstract
Na(SO2)4(BI)6 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of forty-eight iodoborane molecules and two Na(SO2)4 ribbons oriented in the (0, 0, 1) direction. In each Na(SO2)4 ribbon, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.61 Å. There are five inequivalent S+0.75- sites. In the first S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.46 Å. In the third S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.46 Å. In the fourth S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.46 Å. In the fifth S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1205269
- 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; NaB6S4(I3O4)2; B-I-Na-O-S
- OSTI Identifier:
- 1746609
- DOI:
- https://doi.org/10.17188/1746609
Citation Formats
The Materials Project. Materials Data on NaB6S4(I3O4)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1746609.
The Materials Project. Materials Data on NaB6S4(I3O4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746609
The Materials Project. 2019.
"Materials Data on NaB6S4(I3O4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746609. https://www.osti.gov/servlets/purl/1746609. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1746609,
title = {Materials Data on NaB6S4(I3O4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(SO2)4(BI)6 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of forty-eight iodoborane molecules and two Na(SO2)4 ribbons oriented in the (0, 0, 1) direction. In each Na(SO2)4 ribbon, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.61 Å. There are five inequivalent S+0.75- sites. In the first S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.46 Å. In the third S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.46 Å. In the fourth S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.46 Å. In the fifth S+0.75- site, S+0.75- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+0.75- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+0.75- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.75- atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S+0.75- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+0.75- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+0.75- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+0.75- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+0.75- atom.},
doi = {10.17188/1746609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}