Materials Data on K2H2C2S2N2O by Materials Project

Dataset · Sat May 20 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1287430· OSTI ID:1287430

K2C2N2H2S2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two N3-, four S2-, and one O2- atom. There are one shorter (3.00 Å) and one longer (3.01 Å) K–N bond lengths. There are one shorter (3.25 Å) and three longer (3.37 Å) K–S bond lengths. The K–O bond length is 2.77 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.36 Å. Both C–S bond lengths are 1.72 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one C4+ atom. O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms.

• 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: 1287430
• Report Number(s): mp-722245
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-K-N-O-S
K2H2C2S2N2O
crystal structure