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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KC(NO2)2 by Materials Project

K(NO2)2C crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight methane molecules and one K(NO2)2 framework. In the K(NO2)2 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. There are two inequivalent N+1.50+ sites. In the first N+1.50+ site, N+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N+1.50+ site, N+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+1.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+1.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KC(NO2)3 by Materials Project

K(NO2)3C crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of eight methane molecules and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.08 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. 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 N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KC(NO2)3 by Materials Project

K(NO2)3C crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four methane molecules and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.27 Å. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCN3O2 by Materials Project

KCN3O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four N+0.33- and five O2- atoms. There are a spread of K–N bond distances ranging from 2.89–3.16 Å. There are a spread of K–O bond distances ranging from 2.98–3.22 Å. C4+ is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one N+0.33- and two O2- atoms. The N–N bond length is 1.35 Å. Both N–O bond lengths are 1.26 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one K1+, one C4+, and one N+0.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KC(NO2)3 by Materials Project

K(NO2)3C crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional and consists of eight methane molecules and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.22 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCNO by Materials Project

KCNO crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent O2- atoms. All K–N bond lengths are 2.95 Å. All K–O bond lengths are 2.99 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. In the second C4+ site, C4+ 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 four equivalent K1+ and one C4+ atom. O2- is bonded in a single-bond geometry to four equivalent K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCNO by Materials Project

KCNO crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent O2- atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) K–N bond lengths. There are two shorter (2.97 Å) and two longer (3.00 Å) K–O bond lengths. C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.23 Å. N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗