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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Increased Arctic NO3− Availability as a Hydrogeomorphic Consequence of Permafrost Degradation and Landscape Drying

Climate-driven permafrost thaw alters the strongly coupled carbon and nitrogen cycles within the Arctic tundra, influencing the availability of limiting nutrients including nitrate (NO3−). Researchers have identified two primary mechanisms that increase nitrogen and NO3− availability within permafrost soils: (1) the ‘frozen feast’, where previously frozen organic material becomes available as it thaws, and (2) ‘shrubification’, where expansion of nitrogen-fixing shrubs promotes increased soil nitrogen. Through the synthesis of original and previously published observational data, and the application of multiple geospatial approaches, this study investigates and highlights a third mechanism that increases NO3− availability: the hydrogeomorphic evolution of polygonal permafrost landscapes. Permafrost thaw drives changes in microtopography, increasing the drainage of topographic highs, thus increasing oxic conditions that promote NO3− production and accumulation. We extrapolate relationships between NO3− and soil moisture in elevated topographic features within our study area and the broader Alaskan Coastal Plain and investigate potential changes in NO3− availability in response to possible hydrogeomorphic evolution scenarios of permafrost landscapes. These approximations indicate that such changes could increase Arctic tundra NO3− availability by ~250–1000%. Thus, hydrogeomorphic changes that accompany continued permafrost degradation in polygonal permafrost landscapes will substantially increase soil pore water NO3− availability and boost future fertilization and productivity in the Arctic.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

High-Resolution Photoelectron Spectroscopy of NO3 – Vibrationally Excited Along Its ν3 Mode

The nitrate (NO3) radical has long been the subject of both experimental and theoretical studies due to its complex electronic structure resulting from vibronic interactions between its X̃2A2' and B̃2E' states. In particular, the definite assignment of the fundamental of its degenerate stretching vibration (ν3) is still under debate. Here, we report high-resolution photoelectron spectra of vibrationally pre-excited NO3- using the recently developed IR-cryo-SEVI technique. The anions are excited through infrared (IR) excitation near 1350 cm-1, accessing the ν3 and 2ν3(e') vibrational levels with band centers at 1350.5 and ∼2700 cm-1, respectively. The IR-cryo-SEVI spectrum for 2ν3 pre-excitation shows clear evidence for an intense 321 transition. From the position of this feature (30031 cm-1), the electron affinity of NO3 also determined in this work (31680 cm-1), and the IR excitation energy, we obtain a fundamental frequency of 1051 cm-1 for the ν3 fundamental of the NO3 radical. This assignment and other features in the IR-cryo-SEVI spectra are supported by spectral simulations based on a vibronic Köppel-Domcke-Cederbaum Hamiltonian. The simulations also show that nearly all features in the IR-cryo-SEVI spectra arise because of pseudo-Jahn-Teller coupling between the X̃ and B̃ states of NO3. The results and analysis presented here settle a long-standing controversy regarding the ν3 frequency of NO3.

Anions↗
DOE OSTI2026

Synoptic NO3 in Slate River Watershed, Colorado (2022)

The synoptic nitrate (NO3) dataset in the Slate River Watershed, Colorado consists of NO3 data collected at 19 locations three times during the summer of 2022. Stream samples were collected in early summer (early July), mid summer (late August), and late summer (late September). The samples include mainstem, tributary, and point source input water samples. These data were collected to evaluate spatiotemporal variability in stream NO3 during the summer, and evaluate anthropogenic controls on stream NO3 dynamics. This data package contains: (1) a csv of all NO3 samples and (2) a csv of locations for each sampling site. The dataset additionally includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

EARTH SCIENCE > BIOSPHERE > ECOSYSTEMS > FRESHWATE↗
DOE OSTI2020

Materials Data on Co(NO3)4 by Materials Project

Co(NO3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Co(NO3)4 clusters. In two of the Co(NO3)4 clusters, Co4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.17 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 1.22–1.35 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 1.22–1.30 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 1.21–1.32 Å. In the fourth 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 1.21–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Co4+ 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 an L-shaped geometry to one Co4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ 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 bent 120 degrees geometry to one Co4+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In two of the Co(NO3)4 clusters, Co4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.27 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 is two shorter (1.23 Å) and one longer (1.35 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 1.21–1.31 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 1.22–1.31 Å. In the fourth 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 1.21–1.31 Å. There are twelve 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 distorted L-shaped geometry to one Co4+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Co4+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Co4+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(NO3)4 by Materials Project

Mn(NO3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Mn(NO3)4 clusters. In two of the Mn(NO3)4 clusters, Mn4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.50 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 1.21–1.34 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 1.21–1.32 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 1.21–1.35 Å. In the fourth 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 1.21–1.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn4+ 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 distorted single-bond geometry to one Mn4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one N5+ atom. In two of the Mn(NO3)4 clusters, Mn4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.44 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 1.21–1.34 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 1.21–1.34 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 1.21–1.32 Å. In the fourth 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 1.21–1.32 Å. There are twelve 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 water-like geometry to one Mn4+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn4+ 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 water-like geometry to one Mn4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mn4+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn4+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiH5(NO3)3 by Materials Project

BiH(NO3)3(H2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and two BiH(NO3)3 clusters. In each BiH(NO3)3 cluster, Bi2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Bi–H bond length is 1.89 Å. There are a spread of Bi–O bond distances ranging from 2.37–2.54 Å. There are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ 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 N+3.67+ site, N+3.67+ 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 third N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. H1+ is bonded in a single-bond geometry to one Bi2+ atom. There are nine 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 distorted single-bond geometry to one Bi2+ and one N+3.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi2+ and one N+3.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi2+ and one N+3.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Bi2+ and one N+3.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Bi2+ and one N+3.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H16PbC6(NO3)2 by Materials Project

(C3PH8)2Pb(NO3)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional and consists of eight trimethylphosphine molecules and one Pb(NO3)2 framework. In the Pb(NO3)2 framework, Pb2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.16 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Nd2W(NO3)11 by Materials Project

WRb5Nd2(NO3)11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four tungsten molecules and one Rb5Nd2(NO3)11 framework. In the Rb5Nd2(NO3)11 framework, there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.47 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.20 Å. Nd3+ is bonded to twelve O2- atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.79 Å. There are six inequivalent N+4.45+ sites. In the first N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the second N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the third N+4.45+ site, N+4.45+ 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 fourth N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the fifth N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the sixth N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N+4.45+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+4.45+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+4.45+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Nd3+, and one N+4.45+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N+4.45+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N+4.45+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N+4.45+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Nd3+ and one N+4.45+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N+4.45+ 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↗
DOE OSTI2020

Materials Data on Ti(NO3)4 by Materials Project

Ti(NO3)4 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ti(NO3)4 clusters. Ti4+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Ti–O bond distances ranging from 2.09–2.12 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 1.20–1.32 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 1.20–1.32 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 1.20–1.32 Å. In the fourth 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 1.20–1.31 Å. There are twelve 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 an L-shaped geometry to one Ti4+ and one N5+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ 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 an L-shaped geometry to one Ti4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ atom. In the ninth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one N5+ 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 CsH5S2(NO3)2 by Materials Project

CsH5S2(NO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two CsH5S2(NO3)2 sheets oriented in the (0, 0, 1) direction. Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with six SNO3 tetrahedra, edges with two equivalent CsO8 hexagonal bipyramids, and an edgeedge with one SNO3 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.14–3.45 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. The N–S bond length is 1.80 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four equivalent CsO8 hexagonal bipyramids and an edgeedge with one CsO8 hexagonal bipyramid. There is two shorter (1.47 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form distorted SNO3 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(NO3)3 by Materials Project

Eu(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Eu(NO3)3 sheet oriented in the (0, 0, 1) direction. Eu3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Eu–O bond distances ranging from 2.46–2.67 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 are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(NO3)3 by Materials Project

Y(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Y(NO3)3 sheet oriented in the (0, 0, 1) direction. Y3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.76 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 are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Y3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(NO3)3 by Materials Project

Tm(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Tm(NO3)3 sheet oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tm–O bond distances ranging from 2.32–2.81 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 are a spread of N–O bond distances ranging from 1.25–1.28 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 1.25–1.28 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 1.23–1.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tm3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Tm3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Tm3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH16C4(NO3)2 by Materials Project

UC4H16(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two UC4H16(NO3)2 clusters. U4+ 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. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.50- site, C+0.50- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to two C+0.50- and one O2- atom. The N–O bond length is 1.41 Å. There are eight 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U4+, one N3-, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te(NO3)2 by Materials Project

Te(NO3)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Te(NO3)2 ribbons oriented in the (0, 1, 0) direction. N4+ is bonded in a distorted single-bond geometry to three O2- atoms. There is one shorter (1.14 Å) and two longer (2.05 Å) N–O bond length. Te4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Te–O bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one N4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(NO3)3 by Materials Project

Ho(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ho(NO3)3 sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ho–O bond distances ranging from 2.34–2.68 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 are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ho3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N5+ atom.

36 MATERIALS SCIENCE↗