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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KHCN2 by Materials Project

KHCN2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.86 Å) and one longer (2.88 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight N3- and two equivalent H1+ atoms. There are a spread of K–N bond distances ranging from 2.87–3.45 Å. There are one shorter (2.82 Å) and one longer (2.92 Å) K–H bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three K1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three 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 N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH(CN2)3 by Materials Project

KH(CN2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KH(CN2)3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 7-coordinate geometry to seven N+2.33- atoms. There are a spread of K–N bond distances ranging from 2.79–3.25 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.33- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. There are six inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the third N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the sixth N+2.33- site, N+2.33- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N+2.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5H(CN2)2 by Materials Project

K5H(CN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to four equivalent N3- and one H1+ atom. There are a spread of K–N bond distances ranging from 2.82–2.95 Å. The K–H bond length is 2.85 Å. In the second K1+ site, K1+ is bonded to four equivalent N3- and two equivalent H1+ atoms to form corner-sharing KH2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–N bond lengths are 2.93 Å. There are one shorter (2.75 Å) and one longer (2.81 Å) K–H bond lengths. C3+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.25 Å. N3- is bonded in a distorted single-bond geometry to five K1+ and one C3+ atom. H1+ is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH2CN5 by Materials Project

KCN5H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight N+1.40- atoms. There are a spread of K–N bond distances ranging from 2.79–3.22 Å. C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two N+1.40- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) N–N bond length. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to two equivalent K1+, one C4+, and one N+1.40- atom. In the third N+1.40- site, N+1.40- is bonded in a 4-coordinate geometry to two equivalent K1+ and two N+1.40- atoms. The N–N bond length is 1.36 Å. In the fourth N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to two equivalent K1+, one C4+, and one N+1.40- atom. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom.

36 MATERIALS SCIENCE↗