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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Impact of wildfires on regional ozone and PM 2.5 : Considering the light absorption of Brown carbon

The influence of wildfire brown carbon (BrC) in moderating the formation of O 3 and fine particulate matter (PM 2.5 ) due to its absorption of ultraviolet (UV) radiation is, for the first time, investigated using a modified community multiscale air quality (CMAQ) model. The wavelength-dependent imaginary refractive index of the organic carbon from wildfires, which are needed by the CMAQ model for its inline photolysis rate calculation, are generated experimentally from wood burning aerosols from a combustion chamber. On high emission days of the Bastrop County Complex fire in Texas in early September 2011, BrC UV absorption reduces the daytime average NO 2 photolysis rate by up to 38% in the core region of the wildfire plume compared to the base scenario that does not consider BrC absorption. Consequently, O 3 production in the smoke plume is suppressed compared to the base scenario due to reduced HO x radical concentrations. Further, in the core region, the predicted O 3 increase due to wildfire reaches as high as 47–123 ppb without considering BrC absorption, the predicted increase of O 3 is 5–15% lower when BrC absorption is considered. Similarly, considering the BrC UV absorption leads to approximately 1% (or ~2–3 µgm -3 ) lower estimation of the wildfire emissions’ impact on total PM 2.5 . This change is small because secondary aerosols, which are the components affected by BrC absorption, only account for a small fraction of the total PM 2.5 in wildfire impacted regions in this study. In addition, our study shows that assumptions about aerosol mixing state (core-shell vs. homogeneous) in the inline photolysis rate calculation would not significantly affect out assessment of the impact of wildfire BrC light absorption on O 3 and PM 2.5 .

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on Ho3Si2(SnRh3)3 by Materials Project

Ho3Si2(Rh3Sn)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to ten Rh and two equivalent Si atoms. There are a spread of Ho–Rh bond distances ranging from 2.89–3.15 Å. Both Ho–Si bond lengths are 3.00 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ho, two equivalent Sn, and two equivalent Si atoms. Both Rh–Sn bond lengths are 2.78 Å. Both Rh–Si bond lengths are 2.42 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Ho and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.72 Å. Sn is bonded in a distorted body-centered cubic geometry to eight Rh atoms. Si is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7(CuTe4)3 by Materials Project

Ho7Cu3Te12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.05–3.09 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.04–3.07 Å. In the third Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.07–3.09 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the sixth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.11 Å. In the seventh Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six HoTe6 octahedra, edges with three HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.66 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six HoTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.64 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six HoTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.64 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share a cornercorner with one TeHo3Cu3 octahedra, corners with three TeHo3Cu2 square pyramids, edges with two equivalent TeHo3Cu3 octahedra, and edges with two equivalent TeHo3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 92°. In the second Te2- site, Te2- is bonded to three Ho3+ and three Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeHo3Cu3 octahedra. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fifth Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share a cornercorner with one TeHo3Cu3 octahedra, corners with three TeHo3Cu2 square pyramids, edges with two equivalent TeHo3Cu3 octahedra, and edges with two equivalent TeHo3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 91°. In the sixth Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share corners with four TeHo3Cu2 square pyramids, an edgeedge with one TeHo3Cu3 octahedra, and an edgeedge with one TeHo3Cu2 square pyramid. In the seventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the eighth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the ninth Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share corners with four TeHo3Cu2 square pyramids, an edgeedge with one TeHo3Cu3 octahedra, and an edgeedge with one TeHo3Cu2 square pyramid. In the tenth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the eleventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the twelfth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Se3 by Materials Project

Ho2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ho–Se bond distances ranging from 2.85–2.88 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ho–Se bond distances ranging from 2.84–2.88 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ho(CuO3)3 by Materials Project

Ba4Ho(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.88 Å) and six longer (2.89 Å) Ba–O bond lengths. Ho3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ho–O bond lengths are 2.22 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.04 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ho3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ho(CuO2)3 by Materials Project

Ba2Ho(CuO2)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.96 Å) Ba–O bond lengths. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.42 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.63 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Crystal and Magnetic Structures of the Ternary Ho 2 Ni 0.8 Si 1.2 and Ho 2 Ni 0.8 Ge 1.2 Compounds: An Example of Intermetallics Crystallizing with the Zr 2 Ni 1–x P Prototype

We report two new rare-earth (R) ternary intermetallic compounds—Ho 2 Ni 0.8 T 1.2 with T = Si and Ge—that correspond to the R 5 Ni 2 T 3 phase earlier reported to form in Dy–Ni–T and Ho–Ni–T ternary systems. The compounds crystallize in a filled version of the orthorhombic Zr 2 Ni 1–x P-type structure with x = 0.52; their stoichiometry, determined from both single-crystal and powder X-ray diffraction data, is centered on Ho 2 Ni 0.8 T 1.2 with a narrow solid solubility range for the silicide, while the germanide appears to be a line phase. In addition to R = Dy and Ho, R 2 Ni 0.8 T 1.2 compounds also form for R = Y and Tb, representing the first examples of rare-earth-based compounds adopting the Zr 2 Ni 1–x P structural prototype. Bulk magnetization data reveal the main transitions of the ferrimagnetic or ferromagnetic type at TC = 38 K for Ho 2 Ni 0.8 Si 1.2 and TC = 37 K for Ho 2 Ni 0.8 Ge 1.2 , which are followed by subsequent magnetic reordering at lower temperatures. Neutron diffraction shows complex magnetic structures below T C with both ferromagnetic and antiferromagnetic components and magnetic propagation vector κ 1 = [0, 0, 0]. Below T N ≅ 24 K (22 K) for the silicide (germanide), an additional antiferromagnetic coupling following an incommensurate magnetic propagation vector κ 2 = [κ x , 0, 0] appears to coexist with the first magnetic structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Ho2(WO4)3 by Materials Project

Ho2W3O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.46 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.15 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Ni2P)2 by Materials Project

Ho(Ni2P)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent P atoms. There are two shorter (2.79 Å) and four longer (2.83 Å) Ho–P bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(MoO4)3 by Materials Project

Ho2Mo3O12 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.43 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Role of Pr-Vacancies and O-Interstitials on the Activity and Stability of (Pr 1−x Ln x ) 2 NiO 4 (Ln = La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) towards Oxygen Reduction Reactions: A DFT Study

Praseodymium nickelate, Pr 2 NiO 4 (PNO), is a promising electrode to promote oxygen reduction reaction (ORR) in a solid oxide fuel cell, but it exhibits phase transformation during electrochemical operation. The origin of the simultaneous phase transformation and high electrochemical performance remains obscure. We carried out a systematic density functional theory study to elucidate the mechanism for this conjugated phenomenon. Charge, electronic structure, and normal-mode analysis suggest the presence of peroxide. Our study shows that the formation of peroxide (O 2 2– ) is attributed to both oxygen interstitials and Pr vacancies. The peroxide species limits the oxygen ion migration due to the additional energy required to break its O–O bond, which leads to a decrease in ORR activity. Subsequently, we investigate the diffusion paths of Pr-ions while comparing them with those of other Ln 3+ ions (La, Nd, Pm, Sm, Gd, Tb, Dy, and Ho) in PNO. The formation energies for various Ln 3+ cation occupancies are calculated, as well as segregation energies in CeO 2 (111) surfaces. Lastly, criteria for effective Ln 3+ dopants are developed. La, Nd, and Pm are proposed as potential substituents in PNO to obtain a stable structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Ho10Ti6O27 by Materials Project

Ho10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one HoO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ho–O bond distances ranging from 2.17–2.43 Å. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.14–2.37 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two equivalent HoO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Ho–O bond distances ranging from 2.19–2.39 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.16–2.47 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.10–2.74 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ho–O bond distances ranging from 2.13–2.61 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.15–2.51 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one HoO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the third Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.36 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.93–2.21 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.54 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with two OHo3Ti tetrahedra, an edgeedge with one OHo3Ti tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form OHo3Ti tetrahedra that share corners with three OHo3Ti tetrahedra and edges with two OHo2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with ten OHo4 tetrahedra and edges with two equivalent OHo2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with five OHo4 tetrahedra and edges with three OHo3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two Ho3+ and two equivalent Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with three OHo4 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two equivalent Ho3+ and two Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with six OHo2Ti2 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and edges with two equivalent OHo2Ti2 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OHo3Ti tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ho3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with six OHo2Ti2 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and edges with three OHo4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Kinetics of low temperature plasma assisted NH 3 /H 2 oxidation in a nanosecond-pulsed discharge

Ammonia (NH 3 ) has been widely recognized as one of the carbon-neutral fuels. However, ammonia combustion suffers low reactivity and high N 2 O/NO x emissions. Here, to overcome these issues, this work reports plasma assisted NH 3 /H 2 oxidation and unveils the kinetics of fuel oxidation and N 2 O/NO x formation by combining time-resolved laser diagnostics with plasma modeling. Firstly, we found that the NH 3 consumption is promoted with a H 2 blending ratio of 0.3, due to enhancements of H and OH formation by plasma assisted H 2 dissociation. Secondly, at a high reduced electric field, when the H 2 blending ratio increases, the NH 3 oxidation is promoted due to both the HO 2 formation and strong NO kinetic enhancement via NO-HO 2 and NO 2 -H pathways. In the meantime, it is shown that the NO mole fraction also increases with H 2 blending ratio, because the NO formation is enhanced via N( 2 D)-O 2 pathways, and the DeNO x chemistry is weakened with less NH 2 production. By contrast, at a lower reduced electric field, when the H 2 blending ratio increases, the decreased N( 2 D) formation does not produce enough NO to replenish the NO formation drop caused by lower NH 3 concentration. Thirdly, the reduced electric field non-monotonically affects fuel consumption and N 2 O/NO x formation by manipulating electron energy deposition pathways. The NH 3 consumption is maximized with an optimal reduced electric field where N 2 * excitation and O 2 dissociation are most efficient. When the reduced electric field deviates from its optimum, the NH 3 consumption decreases due to the discharge energy deposition to either vibrational excitation or dissociation of N 2 . The N 2 O/NO x emissions governed by the NH 3 oxidation follow the above NH 3 consumption trend.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Materials Data on HoH6C6Cl3(O3F2)3 by Materials Project

HoH6(CO3)3(CClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve chlorodifluoromethane molecules and two HoH6(CO3)3 clusters. In each HoH6(CO3)3 cluster, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.48 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are six 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 (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ho3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ho3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one C3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTeClO3 by Materials Project

HoTeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing HoCl2O5 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.18–2.37 Å. There are one shorter (2.80 Å) and one longer (2.86 Å) Ho–Cl bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.91 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Te4+ atom. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(MoO4)3 by Materials Project

Ho2Mo3O12 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.44 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.47 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ho(BO3)3 by Materials Project

Ba3Ho(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.80 Å) and three longer (3.05 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.81 Å) and three longer (2.95 Å) Ba–O bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.28 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded in an octahedral geometry to six O2- atoms. All Ho–O bond lengths are 2.25 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ho3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ho3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Ho3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Ho5(Cu5O11)3 by Materials Project

Ba10Ho5(Cu5O11)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.01 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. There are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.39–2.44 Å. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.39–2.44 Å. In the third Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.43 Å) Ho–O bond lengths. There are eight inequivalent Cu+2.07+ sites. In the first Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.35 Å. In the second Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.46 Å. In the third Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the fourth Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.48 Å. In the fifth Cu+2.07+ site, Cu+2.07+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.46 Å. In the sixth Cu+2.07+ site, Cu+2.07+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the seventh Cu+2.07+ site, Cu+2.07+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.84 Å) and one longer (1.92 Å) Cu–O bond length. In the eighth Cu+2.07+ site, Cu+2.07+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.88 Å) Cu–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Ho3+, and two Cu+2.07+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Cu+2.07+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu+2.07+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Ho3+, and two Cu+2.07+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Ho3+, and two Cu+2.07+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.07+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.07+ atoms.

36 MATERIALS SCIENCE↗