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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KHCN4O5 by Materials Project

(KCN2O5)2N2(NH)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one KCN2O5 framework. In the KCN2O5 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.07 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the second N1+ site, N1+ 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH25C13(NO4)2 by Materials Project

KC13H25(NO4)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two KC13H25(NO4)2 ribbons oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The K–N bond length is 3.01 Å. There are a spread of K–O bond distances ranging from 2.82–3.08 Å. There are thirteen inequivalent C+0.31- sites. In the first C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the second C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the third C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the fourth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the fifth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.42 Å. In the sixth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.42 Å. In the seventh C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the eighth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the ninth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the tenth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the eleventh C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the twelfth C+0.31- site, C+0.31- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.43 Å. In the thirteenth C+0.31- site, C+0.31- is bonded in a trigonal planar geometry to two N3- and one H1+ atom. Both C–N bond lengths are 1.35 Å. The C–H bond length is 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one K1+, one C+0.31-, and one O2- atom. The N–O bond length is 1.29 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C+0.31- and one O2- atom. The N–O bond length is 1.28 Å. There are twenty-one inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.31- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two C+0.31- atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C+0.31- atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHC(NO)2 by Materials Project

KCH(NO)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to four equivalent N1- and six equivalent O2- atoms. There are two shorter (3.10 Å) and two longer (3.22 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.81–2.98 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N1- and one H1+ atom. Both C–N bond lengths are 1.35 Å. The C–H bond length is 1.10 Å. N1- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one C4+, and one O2- atom. The N–O bond length is 1.28 Å. H1+ is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH2C4N3O4 by Materials Project

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.

36 MATERIALS SCIENCE↗