Materials Data on NaH2SNO3 by Materials Project

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

DOI:https://doi.org/10.17188/1654512· OSTI ID:1654512

NaNH2SO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SNO3 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Na–O bond distances ranging from 2.41–2.64 Å. In the second 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 2.32–2.66 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SNO3 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.67 Å. In the third N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There is one shorter (1.46 Å) and two longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the third S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two 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: 1654512
• Report Number(s): mp-1204847
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-N-Na-O-S
NaH2SNO3
crystal structure