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At least 685 records · Page 38
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DOE OSTI2020

Materials Data on MoPd2Rh by Materials Project

MoRhPd2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo, three equivalent Rh, and three equivalent Pd atoms to form MoMo6Pd3Rh3 cuboctahedra that share corners with six equivalent MoMo6Pd3Rh3 cuboctahedra, corners with six equivalent PdPd9Rh3 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdMo3Pd9 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Rh bond lengths are 2.67 Å. All Mo–Pd bond lengths are 2.78 Å. Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with six equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd9Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.84 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Rh and nine Pd atoms to form PdPd9Rh3 cuboctahedra that share corners with six equivalent MoMo6Pd3Rh3 cuboctahedra, corners with six equivalent PdPd9Rh3 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with twelve PdPd9Rh3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with six equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, and faces with twelve PdPd9Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeRuRh by Materials Project

CeRuRh is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Ru and six equivalent Rh atoms. There are four shorter (3.15 Å) and two longer (3.23 Å) Ce–Ru bond lengths. There are four shorter (3.05 Å) and two longer (3.28 Å) Ce–Rh bond lengths. Ru is bonded to six equivalent Ce, two equivalent Ru, and four equivalent Rh atoms to form RuCe6Ru2Rh4 cuboctahedra that share corners with eight equivalent RhCe6Ru4Rh2 cuboctahedra, corners with ten equivalent RuCe6Ru2Rh4 cuboctahedra, edges with six equivalent RuCe6Ru2Rh4 cuboctahedra, faces with six equivalent RuCe6Ru2Rh4 cuboctahedra, and faces with twelve equivalent RhCe6Ru4Rh2 cuboctahedra. Both Ru–Ru bond lengths are 2.55 Å. All Ru–Rh bond lengths are 2.72 Å. Rh is bonded to six equivalent Ce, four equivalent Ru, and two equivalent Rh atoms to form RhCe6Ru4Rh2 cuboctahedra that share corners with eight equivalent RuCe6Ru2Rh4 cuboctahedra, corners with ten equivalent RhCe6Ru4Rh2 cuboctahedra, edges with six equivalent RhCe6Ru4Rh2 cuboctahedra, faces with six equivalent RhCe6Ru4Rh2 cuboctahedra, and faces with twelve equivalent RuCe6Ru2Rh4 cuboctahedra. Both Rh–Rh bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2GeRh3 by Materials Project

Pr2Rh3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to four equivalent Pr, nine equivalent Rh, and three equivalent Ge atoms. There are one shorter (3.13 Å) and three longer (3.43 Å) Pr–Pr bond lengths. There are three shorter (3.00 Å) and six longer (3.25 Å) Pr–Rh bond lengths. All Pr–Ge bond lengths are 3.33 Å. Rh is bonded to six equivalent Pr, four equivalent Rh, and two equivalent Ge atoms to form distorted RhPr6Ge2Rh4 cuboctahedra that share corners with four equivalent GePr6Rh6 cuboctahedra, corners with fourteen equivalent RhPr6Ge2Rh4 cuboctahedra, edges with six equivalent RhPr6Ge2Rh4 cuboctahedra, faces with six equivalent GePr6Rh6 cuboctahedra, and faces with twelve equivalent RhPr6Ge2Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.85 Å. Both Rh–Ge bond lengths are 2.62 Å. Ge is bonded to six equivalent Pr and six equivalent Rh atoms to form distorted GePr6Rh6 cuboctahedra that share corners with six equivalent GePr6Rh6 cuboctahedra, corners with twelve equivalent RhPr6Ge2Rh4 cuboctahedra, edges with six equivalent GePr6Rh6 cuboctahedra, and faces with eighteen equivalent RhPr6Ge2Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(GeRh)2 by Materials Project

Tm3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (2.99 Å) and two longer (3.02 Å) Tm–Rh bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.96–3.28 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Tm–Rh bond distances ranging from 2.87–3.10 Å. There are a spread of Tm–Ge bond distances ranging from 2.96–3.33 Å. Rh is bonded in a 9-coordinate geometry to six Tm and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.53–2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Tm and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2SiRh3 by Materials Project

Pr2Rh3Si crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine equivalent Rh atoms. There are three shorter (2.94 Å) and six longer (3.25 Å) Pr–Rh bond lengths. Rh is bonded in a 12-coordinate geometry to six equivalent Pr, four equivalent Rh, and two equivalent Si atoms. All Rh–Rh bond lengths are 2.86 Å. Both Rh–Si bond lengths are 2.58 Å. Si is bonded to six equivalent Rh atoms to form distorted corner-sharing SiRh6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCeRh4 by Materials Project

CeLaRh4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Ce–Rh bond lengths are 3.17 Å. La is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All La–Rh bond lengths are 3.17 Å. Rh is bonded to three equivalent Ce, three equivalent La, and six equivalent Rh atoms to form a mixture of edge, corner, and face-sharing RhLa3Ce3Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(GaRh)2 by Materials Project

Ce3Rh2Ga2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to four equivalent Rh and five Ga atoms. There are two shorter (3.08 Å) and two longer (3.13 Å) Ce–Rh bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.03–3.35 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to four equivalent Rh and five Ga atoms. There are a spread of Ce–Rh bond distances ranging from 2.79–3.22 Å. There are a spread of Ce–Ga bond distances ranging from 3.14–3.32 Å. Rh is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ce and two equivalent Rh atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to eight Ce and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(GaRh)2 by Materials Project

La3(RhGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to four equivalent Rh and five Ga atoms. There are two shorter (3.21 Å) and two longer (3.24 Å) La–Rh bond lengths. There are a spread of La–Ga bond distances ranging from 3.13–3.42 Å. In the second La site, La is bonded in a 7-coordinate geometry to four equivalent Rh and five Ga atoms. There are a spread of La–Rh bond distances ranging from 2.91–3.30 Å. There are a spread of La–Ga bond distances ranging from 3.25–3.46 Å. Rh is bonded in a 9-coordinate geometry to six La and three Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.59–2.70 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven La and two equivalent Rh atoms. In the second Ga site, Ga is bonded to eight La and four equivalent Rh atoms to form a mixture of distorted face, edge, and corner-sharing GaLa8Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3RhCl6O by Materials Project

K3RhOCl6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.47 Å. In the second K site, K is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 2.82 Å. There are a spread of K–Cl bond distances ranging from 3.02–3.43 Å. In the third K site, K is bonded in a 1-coordinate geometry to one O and eight Cl atoms. The K–O bond length is 2.85 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.80 Å. Rh is bonded in an octahedral geometry to six Cl atoms. There are a spread of Rh–Cl bond distances ranging from 2.36–2.40 Å. O is bonded in a water-like geometry to two K atoms. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to three K and one Rh atom. In the second Cl site, Cl is bonded to four K and one Rh atom to form distorted ClK4Rh square pyramids that share corners with four equivalent ClK4Rh square pyramids, corners with three equivalent ClK4Rh trigonal bipyramids, edges with two equivalent ClK5Rh octahedra, an edgeedge with one ClK4Rh square pyramid, an edgeedge with one ClK4Rh trigonal bipyramid, a faceface with one ClK5Rh octahedra, a faceface with one ClK4Rh square pyramid, and a faceface with one ClK4Rh trigonal bipyramid. In the third Cl site, Cl is bonded to four K and one Rh atom to form distorted ClK4Rh square pyramids that share corners with two equivalent ClK5Rh octahedra, corners with four equivalent ClK4Rh square pyramids, a cornercorner with one ClK4Rh trigonal bipyramid, an edgeedge with one ClK5Rh octahedra, an edgeedge with one ClK4Rh square pyramid, edges with two equivalent ClK4Rh trigonal bipyramids, a faceface with one ClK5Rh octahedra, a faceface with one ClK4Rh square pyramid, and a faceface with one ClK4Rh trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–44°. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to four K and one Rh atom. In the fifth Cl site, Cl is bonded to five K and one Rh atom to form distorted ClK5Rh octahedra that share corners with four equivalent ClK5Rh octahedra, corners with two equivalent ClK4Rh square pyramids, corners with four equivalent ClK4Rh trigonal bipyramids, edges with three ClK4Rh square pyramids, an edgeedge with one ClK4Rh trigonal bipyramid, and faces with two ClK4Rh square pyramids. The corner-sharing octahedra tilt angles range from 46–49°. In the sixth Cl site, Cl is bonded to four K and one Rh atom to form distorted ClK4Rh trigonal bipyramids that share corners with four equivalent ClK5Rh octahedra, corners with four ClK4Rh square pyramids, corners with two equivalent ClK4Rh trigonal bipyramids, an edgeedge with one ClK5Rh octahedra, edges with three ClK4Rh square pyramids, edges with two equivalent ClK4Rh trigonal bipyramids, and faces with two ClK4Rh square pyramids. The corner-sharing octahedra tilt angles range from 1–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5(Sn3Rh)6 by Materials Project

Tb5Rh6Sn18 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four tin powder molecules and one Tb5Rh6Sn17 framework. In the Tb5Rh6Sn17 framework, there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 1-coordinate geometry to three equivalent Rh and ten Sn atoms. All Tb–Rh bond lengths are 3.05 Å. There are a spread of Tb–Sn bond distances ranging from 2.91–3.41 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Tb–Rh bond lengths are 3.56 Å. All Tb–Sn bond lengths are 3.47 Å. Rh is bonded in a 9-coordinate geometry to three Tb and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.83 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Tb atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Tb and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Tb and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(GeRh)2 by Materials Project

Dy3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Dy–Rh bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.01–3.31 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Dy–Rh bond distances ranging from 2.91–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.00–3.36 Å. Rh is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.54–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Dy and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPdRuRh by Materials Project

MoRuRhPd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo, three equivalent Ru, and three equivalent Rh atoms to form MoMo6Ru3Rh3 cuboctahedra that share corners with six equivalent MoMo6Ru3Rh3 cuboctahedra, corners with twelve equivalent PdPd6Ru3Rh3 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, faces with two equivalent PdPd6Ru3Rh3 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, and faces with six equivalent RhMo3Pd3Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Ru bond lengths are 2.67 Å. All Mo–Rh bond lengths are 2.69 Å. Ru is bonded to three equivalent Mo, six equivalent Ru, and three equivalent Pd atoms to form RuMo3Pd3Ru6 cuboctahedra that share corners with six equivalent RuMo3Pd3Ru6 cuboctahedra, corners with twelve equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent RhMo3Pd3Rh6 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å. All Ru–Pd bond lengths are 2.79 Å. Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with twelve equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent RuMo3Pd3Ru6 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.83 Å. Pd is bonded to three equivalent Ru, three equivalent Rh, and six equivalent Pd atoms to form PdPd6Ru3Rh3 cuboctahedra that share corners with six equivalent PdPd6Ru3Rh3 cuboctahedra, corners with twelve equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Si3Rh2 by Materials Project

Y3Rh2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to four equivalent Rh and six Si atoms. There are a spread of Y–Rh bond distances ranging from 3.08–3.16 Å. There are a spread of Y–Si bond distances ranging from 2.96–3.10 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to four equivalent Rh and five Si atoms. All Y–Rh bond lengths are 3.22 Å. There are a spread of Y–Si bond distances ranging from 2.94–3.29 Å. Rh is bonded in a 10-coordinate geometry to six Y and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.66 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Y, three equivalent Rh, and one Si atom. The Si–Si bond length is 2.60 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5(Sn3Rh)6 by Materials Project

Er5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Er5Rh6Sn17 framework. In the Er5Rh6Sn17 framework, there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Er–Rh bond lengths are 3.56 Å. All Er–Sn bond lengths are 3.46 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Rh and ten Sn atoms. All Er–Rh bond lengths are 3.03 Å. There are a spread of Er–Sn bond distances ranging from 2.91–3.40 Å. Rh is bonded in a 9-coordinate geometry to three Er and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.80 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Er atoms. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to three equivalent Er and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Er and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Sn3Rh)6 by Materials Project

Ho5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Ho5Rh6Sn17 framework. In the Ho5Rh6Sn17 framework, there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Ho–Rh bond lengths are 3.56 Å. All Ho–Sn bond lengths are 3.46 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to three equivalent Rh and ten Sn atoms. All Ho–Rh bond lengths are 3.04 Å. There are a spread of Ho–Sn bond distances ranging from 2.91–3.40 Å. Rh is bonded in a 9-coordinate geometry to three Ho and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.81 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Ho atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Ho and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Ho and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling Volatility-Based Aerosol Phase State Predictions in the Amazon Rainforest

Organic aerosol (OA) is a complex matrix of various constituents—fresh (primary organic aerosols—POA) and aged via oxidation (secondary organic aerosols—SOA), generated from biogenic, anthropogenic, and biomass burning sources. The viscosity of OA can be critical in influencing new particle formation, reactive uptake processes that impact evaporation-growth kinetics, and the lifetime of particles in the atmosphere. We report this work utilizes a well-defined relationship between volatility and viscosity for pure compounds, which we incorporated within the Weather Research and Forecasting Model coupled to chemistry (WRF-Chem) to simulate the phase state and viscosity of bulk OA during the dry-to-wet transition season (September–October) in the Amazon rainforest during 2014. Our simulations indicate spatial and temporal heterogeneity in aerosol phase state often not captured by global-scale models. We show the strong role of water associated with organic aerosol ($w_s$) as the dominant factor that can be used to quantitatively estimate OA viscosity. Analysis of WRF-Chem simulations across the entire atmospheric column indicates a strong inverse log-linear relationship between $w_s$ and OA viscosity with a correlation coefficient approaching 1, in the background and biomass burning-influenced conditions. At high altitudes where relative humidity (RH) and temperatures are low, our simulations indicate that OA exists in a semisolid-/solid-like phase state, consistent with previous studies. OA hygroscopicity is strongly correlated (ca. –0.8) with OA viscosity at RH ca. 30–50%, but this RH range is found mostly at low OA concentrations and the middle troposphere (ca. 6–10 km altitudes) in our simulated domain. OA hygroscopicity is uncorrelated with viscosity at higher-RH (near surface) and lower-RH (upper troposphere) regimes. At the urban site near surface, where day–night differences in RH are significant, RH is found to drive the phase state. At the background forested site near surface, where day–night RH differences are small, biomass burning-influenced OA is semisolid and a significant OA associated with background conditions is liquid-like. Simulations indicate a long tail of OA viscosity frequency distributions extending in the semisolid/solid regimes over background biogenic-influenced conditions due to the role of low-volatility OA components such as monoterpene oxidation products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Multiphase Processing of the Water-Soluble and Insoluble Phases of Biomass Burning Organic Aerosol

Biomass burning is one of the most significant sources of organic aerosol in the atmosphere. Biomass burning organic aerosol (BBOA) has been observed to undergo liquid– liquid phase separation (LLPS) to give core–shell morphology with the hydrophobic phase encapsulating the hydrophilic phase, potentially impacting the evolution of light-absorbing components, i.e., brown carbon (BrC), through multiphase processes. Here, we demonstrate how multiphase processing differs between the watersoluble (i.e., hydrophilic) and insoluble (i.e., hydrophobic) phases of BBOA in terms of reactive uptake of ozone in a coated-wall flow tube. Effects of relative humidity (RH) and ultraviolet (UV) irradiation were investigated. Experimental timeseries were used to inform simulations using multilayer kinetic modeling. Among non-irradiated thin films, the uptake coefficient was greatest for the water-soluble phase at 75% RH (3 × 10 –5 , corresponding to a diffusion coefficient of BrC, D BrC , of 3 × 10 –9 cm 2 s –1 ) and least for the same phase at 0% RH (1 × 10 –5 , corresponding to D BrC of 1 × 10 –10 cm 2 s –1 ). The uptake coefficient for the water-insoluble phase fell between these two (about 1.5 × 10 –5 ), regardless of RH, and the corresponding D BrC increased only slightly (8 × 10 –10 cm 2 s –1 at 0% RH to 9 × 10 –10 cm 2 s –1 at 75% RH). The uptake coefficients of both phases at 0% RH decreased significantly after UV irradiation, consistent with a transition from viscous liquid to solid and supported by qualitative microscopy observations. Modeling multiphase ozone oxidation of primary BrC components in the atmosphere demonstrated, first, that LLPS may extend the lifetime of water-soluble BBOA encapsulated by water-insoluble species by a factor of 1.5 at moderate to high RH and, also, that UV irradiation may extend the lifetime of both phases by more than a factor of 2.5.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Controlling Reaction Pathways of Ethylene Hydroformylation Using Isolated Bimetallic Rhodium–Cobalt Sites

Designing efficient ligand-free heterogeneous catalysts for ethylene hydroformylation to produce C 3 oxygenates is of importance for both fundamental research and practical applications, but it is often hindered by insufficient catalytic activity and selectivity. Here, this work designs isolated rhodium–cobalt (Rh–Co) sites confined within a ZSM-5 zeolite to enhance ethylene hydroformylation rates and selectivity while maintaining catalyst stability. By adjusting the Co/Al ratio in Co-ZSM-5, different sizes of Co are formed; subsequent Rh introduction produces isolated Rh 1 Co x clusters with different Rh–Co coordination numbers (CNs). In-situ characterizations and density functional theory calculations reveal that a Rh–Co CN of 3, corresponding to an isolated Rh 1 Co 3 site, provides optimal bindings to reaction intermediates and thus achieves the highest hydroformylation rates among supported Rh-based catalysts. This study demonstrates the role of coordination-tuning via a secondary metal in effectively controlling the reaction pathway over single Rh atom catalysts.

03 NATURAL GAS↗