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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu(NO3)2 by Materials Project

Cu(NO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.40 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(NO3)2 by Materials Project

Cu(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.70 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.32 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH3(NO2)3 by Materials Project

Cu(NO3)2NH3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one Cu(NO3)2 sheet oriented in the (1, 0, 0) direction. In the Cu(NO3)2 sheet, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.37 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. In the second N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. There are six 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 single-bond geometry to one N+2.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnH12(NO3)2 by Materials Project

CuSnH12(NO3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CuSnH12(NO3)2 ribbon oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted square co-planar geometry to two equivalent N3- and two equivalent O2- atoms. Both Cu–N bond lengths are 1.98 Å. Both Cu–O bond lengths are 2.02 Å. Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first 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 second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Sn4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH8C4(NO3)2 by Materials Project

CuC4H8(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC4H8(NO3)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. 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. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are four 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 one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Kinetics of the Reactions of F((sup 2)P) and Cl((sup 2)P) with HNO3

The kinetics of the reactions of HNO3 with fluorine (k(sub 1)) and Chlorine (k(sub 2)) atoms have been studied by using a time-resolved long-path laser absorption technique to monitor the appearance of product NO3 radicals following 351-nm pulsed laser photolysis of X2/HNO3/He mixtures (X = F,Cl). Absolute rate coefficients for the F((sup 2)P) + HNO reaction have been determined over the temperature range 260-373 K. Between 260 and 320 K, the data are adequately represented by the Arrhenius expression k(sub 1)(T) = (6.0 +/- 2.6) x 10(exp -12) exp[(40 +/- 120)/T]cu cm/(molecule.s). Between 335 and 373 K, the rate coefficient is found to be (2.0 +/- 0.3) x 10(exp -11)cu cm/(molecule.s) independent of temperature. The observed temperature dependence suggests that reaction proceeds via competing direct abstraction and complex pathways. No NO3 production was observed in the experiments with X equals Cl, thus establishing that k(sub 2)(298 K) is less than 2 x 10(exp -16) cu cm/(molecule.s). The Cl((sup 2)P) + HNO reaction was also investigated by using a pulsed laser photolysis-resonance fluorescence technique to monitor the decay of Cl((sup 2)P). Upper limit values for k(sub 2) obtained from these experiments, in units of 10(exp -16)cu cm/(molecule.s), are 13 at 298 K and 10 at 400 K.

Wine, P. H.↗
DOE OSTI2020

Materials Data on V2CuH6(NO3)2 by Materials Project

V2CuH6(NO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuN2O4 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuN2O4 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of V–O bond distances ranging from 1.66–1.82 Å. Cu2+ is bonded to two N3- and four O2- atoms to form distorted CuN2O4 octahedra that share corners with four VO4 tetrahedra. There is one shorter (1.99 Å) and one longer (2.00 Å) Cu–N bond length. There are a spread of Cu–O bond distances ranging from 1.97–2.70 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six 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 one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAg2(NO3)4 by Materials Project

Ag2Cu(NO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.97 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.96 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 2.01 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.32 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Cu2+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+, one Cu2+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Pb2Se2(NO7)2 by Materials Project

Cu3Pb2(SeO4)2(NO3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of eight nitric acid molecules and two Cu3Pb2(SeO4)2 sheets oriented in the (0, 0, 1) direction. In each Cu3Pb2(SeO4)2 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.54 Å. In the second Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.54 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Pb4+ atom to form distorted corner-sharing OCu3Pb tetrahedra. In the second O2- site, O2- is bonded to three Cu2+ and one Pb4+ atom to form distorted corner-sharing OCu3Pb tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Pb4+, and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb4+, and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Pb4+, and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se2+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Optical and Atomic Force Microscopy Characterization of PbI2 Quantum Dots

Lead iodide (PbI2) clusters were synthesized from the chemical reaction of NaI (or KI) with Pb(NO3)2 in H2O, D2O, CH3OH, and C3H7OH media. The observation of the absorption features above 350 nm with the help of integrating sphere accessory strongly suggests the quantum dot formation of PbI2 in solution. Spectral comparison between the synthesized PbI2 clusters in solution and PbI2 nanophase by impregnation of PbI2 in four different pore-sized porous silica indicates that the PbI2 cluster size in solution is less than 2.5 nm in lateral dimension. Atomic force microscopy (AFM) measurements show that the PbL clusters deposited onto three different molecularly flat surfaces are single-layered. The measured height is 1.0 - 0.1 nm. The swollen layer thickness can be attributed to the intralayer contraction from the strong lateral interaction among PbI2 molecules, which is supported by ab initio calculation. Raman scattering measurement of LO and TO modes of PbI2 in bulk and in the confined state were also conducted in 50-150 cu cm region. The observed three bands at 74, %, 106 1/cm are assigned to TO2, LO2, and LO, mode, respectively. The relatively small red-shift in LO modes may be caused by the surface phonon polaritons of PbI2 nanophase in the porous silica.

Mu, R.↗