Materials Data on Na2HSNO3 by Materials Project

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

DOI:https://doi.org/10.17188/1664834· OSTI ID:1664834

Na2NHSO3 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.00 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent SNO3 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one SNO3 tetrahedra, and edges with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. N5+ is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.58 Å. H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with three equivalent NaO5 trigonal bipyramids and an edgeedge with one NaO5 trigonal bipyramid. There is one shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S2- atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S2- atom to form a mixture of distorted edge and corner-sharing ONa3S trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ 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: 1664834
• Report Number(s): mp-1201618
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-N-Na-O-S
Na2HSNO3
crystal structure