Materials Data on KMnH2C3S3N3O by Materials Project

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

DOI:https://doi.org/10.17188/1715974· OSTI ID:1715974

KMnC3N3H2S3O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to two equivalent S2- and one O2- atom. There are one shorter (3.42 Å) and one longer (3.51 Å) K–S bond lengths. The K–O bond length is 2.87 Å. Mn2+ is bonded in a distorted octahedral geometry to three N3-, two S2-, and one O2- atom. There are two shorter (2.15 Å) and one longer (2.17 Å) Mn–N bond lengths. There are one shorter (2.72 Å) and one longer (2.77 Å) Mn–S bond lengths. The Mn–O bond length is 2.30 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ 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 0.99 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 three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Mn2+ and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Mn2+ and one C4+ atom. O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, 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: 1715974
• Report Number(s): mp-1202501
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-K-Mn-N-O-S
KMnH2C3S3N3O
crystal structure