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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdH9C2(N2O5)2 by Materials Project

CdC2H9(N2O5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two CdC2H9(N2O5)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.46 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted trigonal planar geometry to one N+0.50+, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. In the second C+3.50+ site, C+3.50+ is bonded in a distorted bent 120 degrees geometry to one N+0.50+ and one O2- atom. The C–N bond length is 1.31 Å. The C–O bond length is 1.24 Å. There are four inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a distorted bent 120 degrees geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+0.50+ site, N+0.50+ is bonded in a distorted bent 120 degrees geometry to one C+3.50+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N+0.50+ site, N+0.50+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fourth N+0.50+ site, N+0.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.31 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one N+0.50+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+0.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one N+0.50+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+0.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N+0.50+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3H28C12(N15O)2 by Materials Project

Cd3C12H28(N15O)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to six N+2.60- atoms. There are a spread of Cd–N bond distances ranging from 2.35–2.51 Å. In the second Cd2+ site, Cd2+ is bonded in a trigonal bipyramidal geometry to three N+2.60- and two equivalent O2- atoms. There are one shorter (2.30 Å) and two longer (2.43 Å) Cd–N bond lengths. Both Cd–O bond lengths are 2.27 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.34–1.39 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.33–1.41 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.33–1.39 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.34–1.39 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.34–1.37 Å. There are sixteen inequivalent N+2.60- sites. In the first N+2.60- site, N+2.60- is bonded in a distorted single-bond geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.41 Å. In the second N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+2.60- site, N+2.60- is bonded in a water-like geometry to two C4+ atoms. In the fourth N+2.60- site, N+2.60- is bonded in a distorted single-bond geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.40 Å. In the fifth N+2.60- site, N+2.60- is bonded in a 1-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.41 Å. In the sixth N+2.60- site, N+2.60- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the seventh N+2.60- site, N+2.60- is bonded in a distorted single-bond geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.39 Å. In the eighth N+2.60- site, N+2.60- is bonded in a distorted single-bond geometry to one Cd2+, one C4+, and one N+2.60- atom. In the ninth N+2.60- site, N+2.60- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the tenth N+2.60- site, N+2.60- is bonded in a water-like geometry to two C4+ atoms. In the eleventh N+2.60- site, N+2.60- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the twelfth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the thirteenth N+2.60- site, N+2.60- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourteenth N+2.60- site, N+2.60- is bonded in a water-like geometry to two equivalent C4+ atoms. In the fifteenth N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to one Cd2+ and two equivalent C4+ atoms. In the sixteenth N+2.60- site, N+2.60- is bonded in a distorted single-bond geometry to one Cd2+, one C4+, and one N+2.60- atom. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH7C3NO6 by Materials Project

CdH3(CO2)3NH4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one CdH3(CO2)3 framework. In the CdH3(CO2)3 framework, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.40 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHC2(NO)4 by Materials Project

(Cd)2(N2)4(CO2)4H2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four cadmium molecules, eight carbon dioxide molecules, four hydrogen molecules, and eight nitrogen molecules.

36 MATERIALS SCIENCE↗