Materials Data on BaS2(NO3)2 by Materials Project

Dataset · Thu Sep 05 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1752374· OSTI ID:1752374

Ba(SO3)2N2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Ba(SO3)2 framework. In the Ba(SO3)2 framework, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S2+ 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: 1752374
• Report Number(s): mp-1196344
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-N-O-S
BaS2(NO3)2
crystal structure