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DOE OSTI2020

Materials Data on FeP4(C2O5)2 by Materials Project

Fe(CO)4(P2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraphosphorus hexaoxide molecules and four Fe(CO)4 clusters. In each Fe(CO)4 cluster, Fe2+ is bonded in a trigonal pyramidal geometry to four C+0.50- atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.81 Å. There are four inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.50- site, C+0.50- is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.50- site, C+0.50- is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.50- site, C+0.50- is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.50- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.50- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.50- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Os5(CO)16 by Materials Project

(Os(CO)3)4Os(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight Os(CO)3 clusters and two Os(CO)4 clusters. In two of the Os(CO)3 clusters, Os+1.60- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.87–1.93 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.50+ site, C+2.50+ is bonded in a 1-coordinate geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In two of the Os(CO)3 clusters, Os+1.60- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Os–C bond length. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In two of the Os(CO)3 clusters, Os+1.60- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Os–C bond length. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In two of the Os(CO)3 clusters, Os+1.60- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.87–1.91 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In each Os(CO)4 cluster, Os+1.60- is bonded in a rectangular see-saw-like geometry to four C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.97 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co2SnC8SeO8 by Materials Project

(Co(CO)4)2SnSe crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of thirty-two Co(CO)4 clusters and eight SnSe clusters. In each Co(CO)4 cluster, Co2+ is bonded in a trigonal pyramidal geometry to four C+1.25+ atoms. There is two shorter (1.77 Å) and two longer (1.78 Å) Co–C bond length. There are four inequivalent C+1.25+ sites. In the first C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In each SnSe cluster, Sn4+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both Sn–Se bond lengths are 2.60 Å. Se2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Os3C12(IO6)2 by Materials Project

Os(CO)4(OsC4O4I)2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Os(CO)4 clusters and four OsC4O4I clusters. In each Os(CO)4 cluster, Os2- is bonded in a square co-planar geometry to four C+2.67+ atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Os–C bond length. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In each OsC4O4I cluster, Os2- is bonded in a 4-coordinate geometry to four C+2.67+ and one I1- atom. There are a spread of Os–C bond distances ranging from 1.91–1.97 Å. The Os–I bond length is 2.82 Å. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. I1- is bonded in a 1-coordinate geometry to one Os2- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sb4PdC4(O2F11)2 by Materials Project

Pd(CO)4(Sb2F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pd(CO)4 clusters and eight Sb2F11 clusters. In each Pd(CO)4 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four C4+ atoms. There is one shorter (1.99 Å) and three longer (2.00 Å) Pd–C bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 1.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In each Sb2F11 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.10 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.88–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sb4PtC4(O2F11)2 by Materials Project

Pt(CO)4(Sb2F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pt(CO)4 clusters and eight Sb2F11 clusters. In each Pt(CO)4 cluster, Pt2+ is bonded in a rectangular see-saw-like geometry to four C4+ atoms. There is three shorter (1.98 Å) and one longer (1.99 Å) Pt–C bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one Pt2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one Pt2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one Pt2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one Pt2+ and one O2- atom. The C–O bond length is 1.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In each Sb2F11 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.89–2.10 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.88–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Key Environmental and Ecological Variables of Wetland CH 4 and CO 2 Fluxes Change With Warming

Wetlands are important ecosystems for the global carbon cycle, impacting regional and global methane (CH 4 ) and carbon dioxide (CO 2 ) budgets. This study examines how environmental and ecological variables impact wetland CH 4 flux and net ecosystem exchange of CO 2 (NEE) across 17 sites globally. We also quantified the importance of variables for each wetland type and site at monthly scale under normal and warm temperatures using dominance analysis. We identified soil and air temperature (TS, TA, respectively) as key variables influencing wetland CH4, and latent heat (LE) and shortwave radiation (SW) for NEE under normal and warm conditions. However, the importance of some variables shifted with warming. For predicting the variability of wetland CH4 flux under warming, gross primary productivity (GPP) and LE, replacing wind direction (WD), were dominant variables for tropical swamps, while NEE was important for high-latitude fens and bogs under warm temperatures. For wetland NEE, the role of TA and TS decreased across all wetland types with warming, while vapor pressure deficit (VPD) became more important for mid and high-latitude wetlands. Our results reveal the complex responses of wetland carbon flux to environmental and ecological variables with warming and provide new insights into improving wetland models by incorporating additional variables and accounting for the changing roles of variables in carbon flux under warming.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Materials Data on Co(PO3)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(PO3)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(PO3)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(PO3)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(PO3)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(NF3)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(CuO2)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(NiO2)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(CuO2)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2022

Molecular Simulations of CH 4 and CO 2 Diffusion in Rigid Nanoporous Amorphous Materials

Molecular diffusion in nanoporous materials is important in determining the rate of equilibration of various adsorption processes and plays a pivotal role in kinetic separations and membrane-based separations. Because generating realistic structures of amorphous nanoporous materials is difficult, far less is known about diffusion in amorphous nanoporous materials than in their crystalline counterparts. Here, we present molecular dynamics simulations assessing the room-temperature self-diffusion of CH 4 and CO 2 in a wide range of rigid amorphous nanoporous materials, including porous carbons, kerogens, polymers of intrinsic microporosity, and hyper-cross-linked polymers. Our results are the largest collection of molecular diffusivities in amorphous nanoporous materials to date. In each material, the diffusivity increases with the adsorbate concentration at low and moderate adsorbate concentrations, reaching a maximum before decreasing due to steric effects at higher concentrations. The observed diffusivities are much slower than that would be expected based on standard descriptions of Knudsen diffusivity. Here we show that the observed diffusivities are not correlated in a simple way with scalar descriptors of the pore structures such as the pore limiting diameter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2023

Non-Monotonic Feedback Dependence Under Abrupt Co2 Forcing Due to a North Atlantic Pattern Effect

Effective climate sensitivity (EffCS), commonly estimated from model simulations with abrupt 4×CO 2 for 150 years, has been shown to depend on the CO 2 forcing level. To understand this dependency systematically, we performed a series of simulations with a range of abrupt CO 2 forcing in two climate models. Our results indicate that normalized EffCS values in these simulations are a non-monotonic function of the CO 2 forcing, decreasing between 3× and 4×CO 2 in CESM1-LE (2× and 3×CO 2 in GISS-E2.1-G) and increasing at higher CO 2 levels. The minimum EffCS value, caused by anomalously negative radiative feedbacks, arises mainly from sea-surface temperature (SST) relative cooling in the tropical and subtropical North Atlantic. This cooling is associated with the formation of the North Atlantic Warming Hole and Atlantic Meridional Overturning Circulation collapse under CO 2 forcing. Our findings imply that understanding changes in North Atlantic SST patterns is important for constraining near-future and equilibrium global warming.

effective climate sensitivity↗