Materials Data on NaPH5C2SN3O4 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285080· OSTI ID:1285080

NaC2PN3H5SO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NaC2PN3H5SO4 ribbon oriented in the (0, 1, 0) direction. Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one PSN2O tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.58 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.25 Å. P5+ is bonded to two N3-, one S2-, and one O2- atom to form distorted PSN2O tetrahedra that share a cornercorner with one NaO4 trigonal pyramid. There is one shorter (1.71 Å) and one longer (1.72 Å) P–N bond length. The P–S bond length is 1.95 Å. The P–O bond length is 1.53 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S2- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ 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: 1285080
• Report Number(s): mp-696989
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-N-Na-O-P-S
NaPH5C2SN3O4
crystal structure