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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Data from: Leaching losses of dissolved organic carbon and nitrogen from agricultural soils in the upper US Midwest

Leaching losses of dissolved organic carbon (DOC) and nitrogen (DON) from agricultural systems are important to water quality and carbon and nutrient balances but are rarely reported; the few available studies suggest linkages to litter production (DOC) and nitrogen fertilization (DON). In this study we examine the leaching of DOC, DON, NO3-, and NH4+ from no-till corn (maize) and perennial bioenergy crops (switchgrass, miscanthus, native grasses, restored prairie, and poplar) grown between 2009 and 2016 in a replicated field experiment in the upper Midwest U.S. Leaching was estimated from concentrations in soil water and modeled drainage (percolation) rates. DOC leaching rates (kg ha-1 yr-1) and volume-weighted mean concentrations (mg L-1) among cropping systems averaged 15.4 and 4.6, respectively; N fertilization had no effect and poplar lost the most DOC (21.8 and 6.9, respectively). DON leaching rates (kg ha-1 yr-1) and volume-weighted mean concentrations (mg L-1) under corn (the most heavily N-fertilized crop) averaged 4.5 and 1.0, respectively, which was higher than perennial grasses (mean: 1.5 and 0.5, respectively) and poplar (1.6 and 0.5, respectively). NO3- comprised the majority of total N leaching in all systems (59-92%). Average NO3- leaching (kg N ha-1 yr-1) under corn (35.3) was higher than perennial grasses (5.9) and poplar (7.2). NH4+ concentrations in soil water from all cropping systems were relatively low (<0.07 mg N L-1). Perennial crops leached more NO3- in the first few years after planting, and markedly less after. Among the fertilized crops, the leached N represented 14-38% of the added N over the study period; poplar lost the greatest proportion (38%) and corn was intermediate (23%). Requiring only one third or less of the N fertilization compared to corn, perennial bioenergy crops can substantially reduce N leaching and consequent movement into aquifers and surface waters.

09 BIOMASS FUELS↗
DOE OSTI2021

Diel cycle impacts on the chemical and light absorption properties of organic carbon aerosol from wildfires in the western United States

Abstract. Organic aerosol (OA) emissions from biomass burning have been the subject of intense research in recent years, involving a combination of field campaigns and laboratory studies. These efforts have aimed at improving our limited understanding of the diverse processes and pathways involved in the atmospheric processing and evolution of OA properties, culminating in their accurate parameterizations in climate and chemical transport models. To bring closure between laboratory and field studies, wildfire plumes in the western United States were sampled and characterized for their chemical and optical properties during the ground-based segment of the 2019 Fire Influence on Regional to Global Environments and Air Quality (FIREX-AQ) field campaign. Using a custom-developed multiwavelength integrated photoacoustic-nephelometer spectrometer in conjunction with a suite of instruments, including an oxidation flow reactor equipped to generate hydroxyl (OH⚫) or nitrate (NO3⚫) radicals to mimic daytime or nighttime oxidative aging processes, we investigated the effects of multiple equivalent hours of OH⚫ or NO3⚫ exposure on the chemical composition and mass absorption cross-sections (MAC(λ)) at 488 and 561 nm of OA emitted from wildfires in Arizona and Oregon. We found that OH⚫ exposure induced a slight initial increase in absorption corresponding to short timescales; however, at longer timescales, the wavelength-dependent MAC(λ) decreased by a factor of 0.72 ± 0.08, consistent with previous laboratory studies and reports of photobleaching. On the other hand, NO3⚫ exposure increased MAC(λ) by a factor of up to 1.69 ± 0.38. We also noted some sensitivity of aerosol aging to different fire conditions between Arizona and Oregon. The MAC(λ) enhancement following NO3⚫ exposure was found to correlate with an enhancement in CHO1N and CHOgt1N ion families measured by an Aerodyne aerosol mass spectrometer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Observations of gas-phase products from the nitrate-radical-initiated oxidation of four monoterpenes

Abstract. Chemical ionization mass spectrometry with the nitrate reagent ion (NO3- CIMS) was used to investigate the products of the nitrate radical (NO3) initiated oxidation of four monoterpenes in laboratory chamber experiments. α-Pinene, β-pinene, Δ-3-carene, and α-thujene were studied. The major gas-phase species produced in each system were distinctly different, showing the effect of monoterpene structure on the oxidation mechanism and further elucidating the contributions of these species to particle formation and growth. By comparing groupings of products based on the ratios of elements in the general formula CwHxNyOz, the relative importance of specific mechanistic pathways (fragmentation, termination, and radical rearrangement) can be assessed for each system. Additionally, the measured time series of the highly oxidized reaction products provide insights into the ratio of relative production and loss rates of the high-molecular-weight products of the Δ-3-carene system. The measured effective O:C ratios of reaction products were anticorrelated with new particle formation intensity and number concentration for each system; however, the monomer : dimer ratios of products had a small positive trend. Gas-phase yields of oxidation products measured by NO3- CIMS correlated with particle number concentrations for each monoterpene system, with the exception of α-thujene, which produced a considerable amount of low-volatility products but no particles. Species-resolved wall loss was measured with NO3- CIMS and found to be highly variable among oxidized reaction products in our stainless steel chamber.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

High nitrate variability on an Alaskan permafrost hillslope dominated by alder shrubs

Abstract. In Arctic ecosystems, increasing temperatures are driving the expansion of nitrogen (N) fixing shrubs across tundra landscapes. The implications of this expansion to the biogeochemistry of Arctic ecosystems are of critical importance and more work is needed to better understand the form, availability, and transportation potential of N from these shrubs across a variety of Arctic landscapes. To gain insights into the processes controlling N within a permafrost hillslope system, the spatiotemporal variability of nitrate (NO3-) and its environmental controls were investigated at an alder (Alnus viridis spp. fruticosa) dominated permafrost tundra landscape in the Seward Peninsula, Alaska, USA. Soil pore water was collected from locations within alder shrubland growing along a well-drained hillslope and was compared to soil pore water collected from locations outside (upslope, downslope, and between) the alder shrubland. Soil pore water collected within alder shrubland had an average NO3-N (nitrogen from nitrate) concentration of 4.27±8.02 mg L−1 and differed significantly from locations outside alder shrubland (0.23±0.83 mg L−1; p<0.05). Temporal variation in NO3-N within and downslope of alder shrubland co-occurred with precipitation events where NO3- that accumulated in the soil was likely flushed downslope during rainfall. These findings have important implications for nutrient availability and mobility in N-limited permafrost systems that are experiencing shrub expansion in response to a warming Arctic.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Investigating Radiation-Induced Actinide Species in Solution

Used nuclear fuel (UNF) separation techniques that strive to separate radiotoxic americium (Am) from trivalent lanthanide fission products through oxidation state control have increased research efforts surrounding Am(V) and Am(VI). However, equivalent knowledge of the tetravalent state, Am(IV), has remained elusive, particularly in conditions more representative of UNF reprocessing, i.e., in concentrated nitric acid (HNO3). With this in mind, we have used electron pulse radiolysis to study the radiation-induced redox reaction of Am(III) with the oxidizing nitrate radical (NO3?) in 6 M HNO3: Am(III) + NO3? ? Am(IV) + NO3? . These experiments enabled us to observe the growth and decay of Am(IV) in a concentrated acidic solution for the first time. The transient Am(IV) species was found to have a lifetime of ~16 µs?sufficiently long-lived to play a critical mechanistic role in UNF reprocessing systems. Additionally, we performed the first-ever temperature-dependent kinetics study of an actinide element, elucidating unprecedented Arrhenius and Eyring activation parameters for the reaction of Am(III) with NO3?. This new knowledge provides much-needed molecular-level insights into the radiation-induced behavior of Am.

actinide↗
DOE OSTI2022

Removal of iodine (I- and IO3-) from aqueous solutions using CoAl and NiAl layered double hydroxides

The treatment of radioactive iodine released from nuclear power plants and radiological waste disposal sites is of great concern due to its high mobility and toxicity. In particular, iodide (I-) and iodate (IO3-) are the major iodine species of concern under various pHs and groundwater conditions. Herein, CoAl and NiAl layered double hydroxides (LDHs) were synthesized by a hydrothermal method and investigated to identify the removal mechanisms and efficiencies of both I- and IO3-. Both CoAl and NiAl LDHs exhibited rapid iodine removal processes within 20 min, following the pseudo-second-order model via ion-exchange with parent NO3- anion in the LDHs. The CoAl LDH’s maximum sorption capacities for I- and IO3- were about 1.67 and 2.16 mmol g-1, respectively, whereas for the NiAl LDH, these were about 2.10 and 2.26 mmol g-1, and they followed the Langmuir isotherm model. Interestingly, both the CoAl and NiAl LDHs showed a preferential ion-exchange affinity for IO3- over I-, which was attributed to the structural similarity of the IO3- and NO3- as well as new formation of secondary Co(or Ni)(IO3)2·2H2O phases. In addition, a desorption study indicated that the selectivity order was SO42- = IO3- = OH- > HCO3- > Cl- > NO3- = I- and demonstrated the higher retention of the IO3- than I- anion. This study provides insights into promising iodine sorbents and the different removal mechanisms of I- and IO3- using CoAl and NiAl LDHs.

Kang, Jaehyuk↗
DOE OSTI2020

Materials Data on Be(N3O7)2 by Materials Project

Be(NO3)4(NO)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen nitroxyl molecules and eight Be(NO3)4 clusters. In each Be(NO3)4 cluster, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.68 Å) Be–O bond length. There are two inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N+4.33+ site, N+4.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaN5O14 by Materials Project

Ga(NO3)4NO2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two Ga(NO3)4 clusters. In each Ga(NO3)4 cluster, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.92–2.31 Å. There are two 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 1.23–1.35 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 1.22–1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and 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 single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ga3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ga3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CIN2(O2F)3 by Materials Project

CF3I(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four I(NO3)2 clusters. In each I(NO3)2 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.22 Å) and one longer (1.43 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ and one I5+ atom. The O–I bond length is 2.25 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one I5+ atom. The O–I bond length is 2.10 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. I5+ is bonded in a 2-coordinate geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaN5O14 by Materials Project

Ga(NO3)4NO2 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two Ga(NO3)4 clusters. In each Ga(NO3)4 cluster, Ga3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ga–O bond lengths are 1.90 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.36 Å. There are three 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 bent 120 degrees geometry to one Ga3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4Pb2N6O19 by Materials Project

Hg4O(Pb(NO3)3)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight Hg4O clusters and one Pb(NO3)3 framework. In each Hg4O cluster, Hg2+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.17 Å. O2- is bonded in a tetrahedral geometry to four equivalent Hg2+ atoms. In the Pb(NO3)3 framework, Pb4+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.86 Å. N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb4+ and one N+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH12(NO4)2 by Materials Project

UH8(NO3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules and one UH8(NO3)2 cluster. In the UH8(NO3)2 cluster, U6+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.32 Å) U–O bond lengths. N1- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both N–H bond lengths are 1.03 Å. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one N1-, and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mg3H48(NO5)12 by Materials Project

(Mg(H2O)6)3(La(NO3)6)2(H2O)6 is Brookite-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine magnesium;hexahydrate molecules, eighteen water molecules, and six La(NO3)6 clusters. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.67–2.71 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N 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 VH10S2(NO4)2 by Materials Project

VH6S2(NO3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and two VH6S2(NO3)2 clusters. In each VH6S2(NO3)2 cluster, V4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) V–O bond lengths. N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are three 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to one N3+ and two O2- atoms. There is one shorter (1.55 Å) and one longer (1.81 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo(N2O3)4 by Materials Project

Na(Na(NO3)4)3(Co)4(N2)5(N5O6)2 crystallizes in the cubic P23 space group. The structure is zero-dimensional and consists of ten ammonia molecules, four cobalt molecules, one sodium molecule, one N5O6 cluster, and three Na(NO3)4 clusters. In the N5O6 cluster, there are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both N–O bond lengths are 2.11 Å. In the second N+2.50+ site, N+2.50+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two N+2.50+ atoms. In each Na(NO3)4 cluster, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.72 Å) Na–O bond lengths. There are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N+2.50+ site, N+2.50+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one N+2.50+, and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoN7O15 by Materials Project

Ho(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Ho(NO3)5 clusters. In each Ho(NO3)5 cluster, Ho3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ho–O bond distances ranging from 2.40–2.56 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ 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. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the fourth N+3.86+ site, N+3.86+ 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. In the fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(N4O9)2 by Materials Project

Ce(NO3)6N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two Ce(NO3)6 clusters. In each Ce(NO3)6 cluster, Ce4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.57–2.62 Å. There are three inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom.

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