Materials Data on Na3PH3S2N3O8 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1741312· OSTI ID:1741312

Na3PN3H3S2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.32–2.79 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two SN2O2 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three SN2O2 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.51 Å. P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.56 Å. In the second N3+ site, N3+ is bonded in a distorted water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.06 Å. The N–S bond length is 1.65 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.66 Å) N–S bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3+ and one O2- atom. The H–O bond length is 1.74 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N3+ and two O2- atoms to form SN2O2 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one SN2O2 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded to two N3+ and two O2- atoms to form SN2O2 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one SN2O2 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ 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: 1741312
• Report Number(s): mp-1212545
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-N-Na-O-P-S
Na3PH3S2N3O8
crystal structure