Materials Data on KH6C2S2NO4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1199959· OSTI ID:1199959

KC2NH6S2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to one N3- and six O2- atoms to form distorted KNO6 pentagonal bipyramids that share corners with six SCNO2 tetrahedra, edges with two equivalent KNO6 pentagonal bipyramids, and an edgeedge with one SCNO2 tetrahedra. The K–N bond length is 3.01 Å. There are a spread of K–O bond distances ranging from 2.82–3.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. N3- is bonded in a distorted bent 120 degrees geometry to one K1+ and two S2- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share corners with three equivalent KNO6 pentagonal bipyramids, a cornercorner with one SCNO2 tetrahedra, and an edgeedge with one KNO6 pentagonal bipyramid. Both S–O bond lengths are 1.47 Å. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share corners with three equivalent KNO6 pentagonal bipyramids and a cornercorner with one SCNO2 tetrahedra. Both S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ 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: 1199959
• Report Number(s): mp-24179
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-K-N-O-S
KH6C2S2NO4
crystal structure