Materials Data on KH2C4N3O4 by Materials Project

Abstract

KC3N2O3CNOH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules; one KC3N2O3 sheet oriented in the (0, 0, 1) direction; and four ~{n}-methylidenehydroxylamine molecules. In the KC3N2O3 sheet, K1+ is bonded in a distorted trigonal pyramidal geometry to one N3- and three O2- atoms. The K–N bond length is 2.79 Å. There are one shorter (2.64 Å) and two longer (2.69 Å) K–O bond lengths. There are three inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted bent 150 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.30 Å. The C–O bond length is 1.23 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.25 Å. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.31 Å. The C–O bond length is 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one K1+ and two C+3.50+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.50+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C+3.50+ atom.