Materials Data on NaB6S4(I3O4)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1746609· OSTI ID:1746609

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1746609
• Report Number(s): mp-1205269
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-I-Na-O-S
NaB6S4(I3O4)2
crystal structure