Materials Data on H4S(NO)2 by Materials Project

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

DOI:https://doi.org/10.17188/1683900· OSTI ID:1683900

(NH4)2H4S3(N2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four H4S3(N2O3)2 clusters. In each H4S3(N2O3)2 cluster, there are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.64 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ and one O2- atom. The H–O bond length is 1.71 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two N1+ and two O2- atoms to form corner-sharing SN2O2 tetrahedra. Both S–O bond lengths are 1.46 Å. In the second S2- site, S2- is bonded to two N1+ and two O2- atoms to form corner-sharing SN2O2 tetrahedra. There is one shorter (1.47 Å) and one longer (1.49 Å) S–O bond length. In the third S2- site, S2- is bonded to two N1+ and two O2- atoms to form corner-sharing SN2O2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ 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: 1683900
• Report Number(s): mp-1204150
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-N-O-S
H4S(NO)2
crystal structure