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DOE OSTI2020

Materials Data on Nd4MgPt by Materials Project

MgNd4Pt crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Nd atoms to form a mixture of corner and face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Nd bond distances ranging from 3.45–3.66 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Nd, and three equivalent Pt atoms. All Nd–Nd bond lengths are 3.69 Å. All Nd–Pt bond lengths are 2.94 Å. In the second Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Nd, and two equivalent Pt atoms. All Nd–Nd bond lengths are 3.79 Å. Both Nd–Pt bond lengths are 2.95 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg, ten Nd, and two equivalent Pt atoms. All Nd–Nd bond lengths are 3.72 Å. Both Nd–Pt bond lengths are 3.69 Å. Pt is bonded in a 6-coordinate geometry to nine Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Sb4Pt7 by Materials Project

Nd3Pt7Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Pt+1.43- atoms to form NdPt6 octahedra that share corners with two equivalent PtNd4Sb2Pt6 cuboctahedra and edges with two equivalent NdPt6 octahedra. There are four shorter (3.29 Å) and two longer (3.33 Å) Nd–Pt bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Pt+1.43- atoms. There are a spread of Nd–Pt bond distances ranging from 2.98–3.22 Å. There are four inequivalent Pt+1.43- sites. In the first Pt+1.43- site, Pt+1.43- is bonded in a 9-coordinate geometry to four Nd3+, one Pt+1.43-, and four Sb+0.25+ atoms. The Pt–Pt bond length is 2.95 Å. There are a spread of Pt–Sb bond distances ranging from 2.61–2.84 Å. In the second Pt+1.43- site, Pt+1.43- is bonded in a 9-coordinate geometry to three Nd3+, three Pt+1.43-, and three equivalent Sb+0.25+ atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Pt–Pt bond lengths. There are two shorter (2.65 Å) and one longer (2.79 Å) Pt–Sb bond lengths. In the third Pt+1.43- site, Pt+1.43- is bonded to four equivalent Nd3+, six Pt+1.43-, and two equivalent Sb+0.25+ atoms to form distorted PtNd4Sb2Pt6 cuboctahedra that share corners with two equivalent NdPt6 octahedra and faces with two equivalent PtNd4Sb2Pt6 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Pt–Pt bond lengths are 2.98 Å. Both Pt–Sb bond lengths are 3.03 Å. In the fourth Pt+1.43- site, Pt+1.43- is bonded in a 12-coordinate geometry to two equivalent Nd3+, five Pt+1.43-, and three Sb+0.25+ atoms. There are two shorter (2.73 Å) and one longer (2.98 Å) Pt–Sb bond lengths. There are two inequivalent Sb+0.25+ sites. In the first Sb+0.25+ site, Sb+0.25+ is bonded in a 6-coordinate geometry to six Pt+1.43- atoms. In the second Sb+0.25+ site, Sb+0.25+ is bonded in a 5-coordinate geometry to five Pt+1.43- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Pt3 by Materials Project

Pt3Te4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Pt3Te4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Pt+2.67+ sites. In the first Pt+2.67+ site, Pt+2.67+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are two shorter (2.58 Å) and one longer (2.74 Å) Pt–Te bond lengths. In the second Pt+2.67+ site, Pt+2.67+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Pt–Te bond lengths are 2.57 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two Pt+2.67+ atoms. In the second Te2- site, Te2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pt+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Yttrium-based Double Perovskite Nanorods for Electrocatalysis

In this work, we investigate the effect of chemical composition of double perovskite nanorods on their versatile electrocatalytic activity not only as supports for the oxidation of small organic molecules but also as catalysts for the oxygen evolution reaction. Specifically, Y 2 CoMnO 6 and Y 2 NiMnO 6 nanorods with average diameters of 300 nm were prepared by a two-step hydrothermal method, in which the individual effects of synthetic parameters, such as the pH, annealing temperature, and precursor ratios on both the composition and morphology, were systematically investigated. When used as supports for Pt nanoparticles, Y 2 CoMnO 6 /Pt catalysts exhibited an electrocatalytic activity for the methanol oxidation reaction, which is 2.1 and 1.3 times higher than that measured for commercial Pt/C and Y 2 NiMnO 6 /Pt. Similarly, the Co-based catalyst support material displayed an ethanol oxidation activity, which is 2.3 times higher than both Pt/C and Y 2 NiMnO 6 /Pt. This clear enhancement in the activity for Y 2 CoMnO 6 can largely be attributed to strong metal-support interactions, as evidenced by a downshift in the binding energy of the Pt 4f bands, measured by XPS, which is often correlated not only with a downshift in the d-band center but also to a decreased adsorption of poisoning adsorbates. Moreover, when used as catalysts for the oxygen evolution reaction, Y 2 CoMnO 6 displayed a much greater activity as compared with Y 2 NiMnO 6 . This behavior can largely be attributed not only to a preponderance of comparatively more favorable oxidation states and electronic configurations but also to the formation of an active layer on the surface of the Y 2 CoMnO 6 catalyst, which collectively give rise to improved performance metrics and greater stability as compared with both IrO 2 and Y 2 NiMnO 6 . Overall, these results highlight the importance of both the chemical composition and the electronic structure of double perovskites, especially when utilized in multi-functional roles as either supports or catalysts.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Materials Data on Dy3(Ge3Pt2)2 by Materials Project

Dy3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Dy–Pt bond distances ranging from 3.19–3.30 Å. There are six shorter (3.04 Å) and two longer (3.10 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.27 Å) and two longer (3.34 Å) Dy–Pt bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.24–3.42 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Dy–Pt bond distances ranging from 3.29–3.38 Å. There are a spread of Dy–Ge bond distances ranging from 3.21–3.41 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.42–2.53 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.67 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.68 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to four Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.46–2.52 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Dy and four Pt atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Dy and three Pt atoms. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to four Dy and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Dy, three Pt, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Dy and four Pt atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Dy, three Pt, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn12Pt7 by Materials Project

Pt7Zn12 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Pt–Zn bond distances ranging from 2.63–2.91 Å. In the second Pt site, Pt is bonded in a distorted body-centered cubic geometry to eight Zn atoms. There are four shorter (2.64 Å) and four longer (2.67 Å) Pt–Zn bond lengths. In the third Pt site, Pt is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Pt–Zn bond distances ranging from 2.63–2.81 Å. In the fourth Pt site, Pt is bonded in a 12-coordinate geometry to eight Zn atoms. There are a spread of Pt–Zn bond distances ranging from 2.65–2.69 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to six Pt and two Zn atoms. There are one shorter (2.69 Å) and one longer (2.73 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 11-coordinate geometry to six Pt and one Zn atom. The Zn–Zn bond length is 2.70 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to six Pt and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.80 Å. In the fourth Zn site, Zn is bonded in a 6-coordinate geometry to six Pt and five Zn atoms. There are two shorter (2.80 Å) and one longer (2.94 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to four Pt and two Zn atoms. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tuning the interfacial spin-orbit coupling with ferroelectricity

Detection and manipulation of spin current lie in the core of spintronics. Here we report an active control of a net spin Hall angle, θ SHE (net), in Pt at an interface with a ferroelectric material PZT (PbZr 0.2 Ti 0.8 O 3 ), using its ferroelectric polarization. The spin Hall angle in the ultra-thin Pt layer is measured using the inverse spin Hall effect with a pulsed tunneling current from a ferromagnetic La 0.67 Sr 0.33 MnO 3 electrode. The effect of the ferroelectric polarization on θ SHE (net) is enhanced when the thickness of the Pt layer is reduced. When the Pt layer is thinner than 6 nm, switching the ferroelectric polarization even changes the sign of θ SHE (net). This is attributed to the reversed polarity of the spin Hall angle in the 1 st -layer Pt at the PZT/Pt interface when the ferroelectric polarization is inverted, as supported by the first-principles calculations. These findings suggest a route for designing future energy efficient spin-orbitronic devices using ferroelectric control.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Materials Data on Pr3(Ge3Pt2)2 by Materials Project

Pr3Pt4Ge6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.30–3.33 Å. There are a spread of Pr–Ge bond distances ranging from 3.13–3.18 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.39–3.46 Å. There are a spread of Pr–Ge bond distances ranging from 3.29–3.48 Å. In the third Pr site, Pr is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.38 Å) and two longer (3.42 Å) Pr–Pt bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.31–3.50 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.78 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.57 Å. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.58 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to five Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.77 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Pr and four Pt atoms. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to four Pr and three Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three Pt, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three Pt, and one Ge atom. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Pr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ge13Pt4 by Materials Project

Sm3Pt4Ge13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.18–3.25 Å. There are a spread of Sm–Ge bond distances ranging from 3.07–3.53 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.22–3.29 Å. There are a spread of Sm–Ge bond distances ranging from 3.05–3.55 Å. In the third Sm site, Sm is bonded in a 1-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.23–3.27 Å. There are a spread of Sm–Ge bond distances ranging from 3.01–3.57 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.60 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.63 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.61 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.63 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.80–2.95 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two equivalent Pt, and two Ge atoms. There are one shorter (2.55 Å) and one longer (2.70 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to three Sm, two Pt, and three Ge atoms. There are one shorter (2.68 Å) and one longer (2.79 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.78 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sm, two equivalent Pt, and two Ge atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Sm, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Sm, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.71 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.76 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.73 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ge13Pt4 by Materials Project

Tm3Pt4Ge13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Tm–Pt bond distances ranging from 3.13–3.21 Å. There are a spread of Tm–Ge bond distances ranging from 3.02–3.54 Å. In the second Tm site, Tm is bonded in a 1-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Tm–Pt bond distances ranging from 3.19–3.28 Å. There are a spread of Tm–Ge bond distances ranging from 2.96–3.53 Å. In the third Tm site, Tm is bonded in a 6-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Tm–Pt bond distances ranging from 3.20–3.26 Å. There are a spread of Tm–Ge bond distances ranging from 2.97–3.54 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.59 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.61 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.60 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.60 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.77–2.94 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two equivalent Pt, and two Ge atoms. There are one shorter (2.53 Å) and one longer (2.66 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to three Tm, two Pt, and three Ge atoms. There are one shorter (2.64 Å) and one longer (2.75 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a distorted pentagonal planar geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.72 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two equivalent Pt, and two Ge atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Tm, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Tm, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.65 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.67 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Cu(PtO6)2 by Materials Project

Ca7Cu(PtO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.36 Å. Pt+4.50+ is bonded to six O2- atoms to form PtO6 octahedra that share a faceface with one CaO6 pentagonal pyramid. There are a spread of Pt–O bond distances ranging from 2.04–2.07 Å. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Pt+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Pt+4.50+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Pt+4.50+ atom. In the fourth O2- site, O2- is bonded to four Ca2+, one Pt+4.50+, and one Cu1+ atom to form a mixture of distorted corner and face-sharing OCa4CuPt octahedra. The corner-sharing octahedra tilt angles range from 21–63°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Pt+4.50+ atom. In the sixth O2- site, O2- is bonded to five Ca2+ and one Pt+4.50+ atom to form distorted OCa5Pt octahedra that share corners with four OCa4CuPt octahedra, an edgeedge with one OCa5Pt octahedra, and a faceface with one OCa4CuPt octahedra. The corner-sharing octahedra tilt angles range from 8–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Pt2 by Materials Project

La3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in an octahedral geometry to six equivalent Pt atoms. All La–Pt bond lengths are 3.15 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (3.04 Å) and three longer (3.25 Å) La–Pt bond lengths. In the third La site, La is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of La–Pt bond distances ranging from 2.99–3.48 Å. Pt is bonded in a 8-coordinate geometry to eight La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3Pt2 by Materials Project

Eu3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in an octahedral geometry to six equivalent Pt atoms. All Eu–Pt bond lengths are 3.15 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (3.03 Å) and three longer (3.20 Å) Eu–Pt bond lengths. In the third Eu site, Eu is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Eu–Pt bond distances ranging from 3.06–3.44 Å. Pt is bonded in a 9-coordinate geometry to eight Eu and one Pt atom. The Pt–Pt bond length is 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Pt2 by Materials Project

Nd3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in an octahedral geometry to six equivalent Pt atoms. All Nd–Pt bond lengths are 3.09 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (2.97 Å) and three longer (3.17 Å) Nd–Pt bond lengths. In the third Nd site, Nd is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Nd–Pt bond distances ranging from 2.97–3.37 Å. Pt is bonded in a 8-coordinate geometry to eight Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Pt2 by Materials Project

Pr3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in an octahedral geometry to six equivalent Pt atoms. All Pr–Pt bond lengths are 3.12 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (3.01 Å) and three longer (3.19 Å) Pr–Pt bond lengths. In the third Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Pr–Pt bond distances ranging from 2.99–3.45 Å. Pt is bonded in a 9-coordinate geometry to eight Pr and one Pt atom. The Pt–Pt bond length is 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Pt2 by Materials Project

Sr3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in an octahedral geometry to six equivalent Pt atoms. All Sr–Pt bond lengths are 3.24 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (3.08 Å) and three longer (3.24 Å) Sr–Pt bond lengths. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Sr–Pt bond distances ranging from 3.15–3.67 Å. Pt is bonded in a 9-coordinate geometry to eight Sr and one Pt atom. The Pt–Pt bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Are Remote Sensing Evapotranspiration Models Reliable Across South American Ecoregions?

Many remote sensing-based evapotranspiration (RSBET) algorithms have been proposed in the past decades and evaluated using flux tower data, mainly over North America and Europe. Model evaluation across South America has been done locally or using only a single algorithm at a time. Here, in this work, we provide the first evaluation of multiple RSBET models, at a daily scale, across a wide variety of biomes, climate zones, and land uses in South America. We used meteorological data from 25 flux towers to force four RSBET models: Priestley–Taylor Jet Propulsion Laboratory (PT-JPL), Global Land Evaporation Amsterdam Model (GLEAM), Penman–Monteith Mu model (PM-MOD), and Penman–Monteith Nagler model (PM-VI). ET was predicted satisfactorily by all four models, with correlations consistently higher (R 2 > 6) for GLEAM and PT-JPL, and PM-MOD and PM-VI presenting overall better responses in terms of percent bias (-10 < PBIAS < 10%). As for PM-VI, this outcome is expected, given that the model requires calibration with local data. Model skill seems to be unrelated to land-use but instead presented some dependency on biome and climate, with the models producing the best results for wet to moderately wet environments. Our findings show the suitability of individual models for a number of combinations of land cover types, biomes, and climates. At the same time, no model outperformed the others for all conditions, which emphasizes the need for adapting individual algorithms to take into account intrinsic characteristics of climates and ecosystems in South America.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on Ca3Pt2 by Materials Project

Ca3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in an octahedral geometry to six equivalent Pt atoms. All Ca–Pt bond lengths are 3.08 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Ca–Pt bond distances ranging from 2.97–3.27 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (2.91 Å) and three longer (3.10 Å) Ca–Pt bond lengths. Pt is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗