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DOE OSTI2020

Materials Data on CeIn3Pt by Materials Project

CePtIn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a cuboctahedral geometry to twelve equivalent In atoms. All Ce–In bond lengths are 3.48 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Pt and twelve equivalent In atoms. All Ce–Pt bond lengths are 3.48 Å. There are eight shorter (3.38 Å) and four longer (3.49 Å) Ce–In bond lengths. Pt is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent In atoms. All Pt–In bond lengths are 2.73 Å. In is bonded in a 2-coordinate geometry to four Ce and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdIn3Pt by Materials Project

NdPtIn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a cuboctahedral geometry to twelve equivalent In atoms. All Nd–In bond lengths are 3.47 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to four equivalent Pt and twelve equivalent In atoms. All Nd–Pt bond lengths are 3.49 Å. There are eight shorter (3.42 Å) and four longer (3.48 Å) Nd–In bond lengths. Pt is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Pt–In bond lengths are 2.72 Å. In is bonded in a 2-coordinate geometry to four Nd and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Pt2 by Materials Project

Ce3Pt2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in an octahedral geometry to six Pt atoms. There are four shorter (3.03 Å) and two longer (3.04 Å) Ce–Pt bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.96–3.15 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.39 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.38 Å. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.40 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Ce and one Pt atom. The Pt–Pt bond length is 2.96 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to eight Ce and one Pt atom. The Pt–Pt bond length is 2.97 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Ce and one Pt atom. The Pt–Pt bond length is 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrIn3Pt by Materials Project

PrPtIn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a cuboctahedral geometry to twelve equivalent In atoms. All Pr–In bond lengths are 3.54 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Pt and twelve equivalent In atoms. All Pr–Pt bond lengths are 3.57 Å. There are eight shorter (3.49 Å) and four longer (3.57 Å) Pr–In bond lengths. Pt is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent In atoms. All Pt–In bond lengths are 2.79 Å. In is bonded in a 2-coordinate geometry to four Pr and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Sn13Pt4 by Materials Project

Ca3Pt4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Pt and twelve equivalent Sn atoms. All Ca–Pt bond lengths are 3.51 Å. There are eight shorter (3.48 Å) and four longer (3.52 Å) Ca–Sn bond lengths. Pt is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Ca, two equivalent Pt, and one Sn atom. The Sn–Sn bond length is 3.40 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Kinetic and mechanistic analysis of a synthetic reversible CO 2 /HCO 2 - electrocatalyst

[Pt(depe) 2 ](PF 6 ) 2 electrocatalyzes the reversible conversion between CO 2 and HCO 2 - with high selectivity and low overpotential but low rates. A comprehensive kinetic analysis indicates the rate determining step for CO 2 reduction is the reactivity of a Pt hydride intermediate to produce HCO 2 - . To accelerate catalysis, the use of cationic and hydrogen-bond donor additives are explored.

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

Materials Data on Tl2Pt3 by Materials Project

Pt3Tl2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt+0.67- is bonded in a 5-coordinate geometry to six equivalent Pt+0.67- and five Tl1+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.85–2.98 Å. There are a spread of Pt–Tl bond distances ranging from 2.84–3.02 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Pt+0.67- atoms. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Pt+0.67- atoms. In the third Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to nine equivalent Pt+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4(PtO3)3 by Materials Project

Ba4(PtO3)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.02 Å. In the third 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 2.77–3.36 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 2.65–3.35 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 2.68–3.08 Å. In the sixth 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 2.65–3.31 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.88 Å. In the eighth 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 2.77–3.41 Å. In the ninth 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 2.85–3.12 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.06 Å. In the eleventh 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 2.68–2.95 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.03 Å. There are nine inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.06–2.08 Å. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.14 Å. In the third Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.05–2.12 Å. In the fourth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.19 Å. In the fifth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.16 Å. In the sixth Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.06–2.09 Å. In the seventh Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.04–2.15 Å. In the eighth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.16 Å. In the ninth Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.09 Å) Pt–O bond lengths. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with five OBa4Pt2 octahedra, corners with four OBa4Pt square pyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt square pyramid, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and faces with two OBa4Pt square pyramids. The corner-sharing octahedra tilt angles range from 36–40°. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with three OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt2 octahedra, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. In the twelfth O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with five OBa4Pt2 octahedra, corners with four OBa4Pt square pyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 10–63°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt+3.33+ atom. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 33–41°. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 33–41°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt square pyramid, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 36–40°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twenty-first O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with three OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt2 octahedra, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 27–36°. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dark Energy Survey Year 6 results: Clustering redshifts and importance sampling of self-organized-maps 𝑛⁡(𝑧) realizations for 3 × 2 ⁢pt samples

This work is part of a series establishing the redshift framework for the 3 × 2 ⁢pt analysis of the Dark Energy Survey Year 6 (DES Y6). For DES Y6, photometric redshift distributions are estimated using self-organizing maps (SOMs), calibrated with spectroscopic and many-band photometric data. To overcome limitations from color-redshift degeneracies and incomplete spectroscopic coverage, we enhance this approach by incorporating clustering-based redshift constraints (clustering-z, or WZ) from angular cross-correlations with BOSS and eBOSS galaxies and eBOSS quasar samples. We define a WZ likelihood and apply importance sampling to a large ensemble of SOM-derived 𝑛⁡(𝑧) realizations, selecting those consistent with the clustering measurements to produce a posterior sample for each lens and source bin. The analysis uses angular scales corresponding to 1.5–5 Mpc to optimize signal-to-noise ratio while mitigating modeling uncertainties and marginalizes over redshift-dependent galaxy bias and other systematics informed by the N-body simulation CARDINAL . While a sparser spectroscopic reference sample limits WZ constraining power at 𝑧 >1.1, particularly for source bins, we demonstrate that combining SOM with WZ improves redshift accuracy and enhances the overall cosmological constraining power of DES Y6. As a result, we estimate an improvement in 𝑆 8 of approximately 10% for cosmic shear and 3 ×2⁢pt analysis, primarily due to the WZ calibration of the source samples.

Cosmological parameters↗
DOE OSTI2020

Materials Data on Ba(GaPt)2 by Materials Project

Ba(PtGa)2 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to eight Pt and nine Ga atoms. There are a spread of Ba–Pt bond distances ranging from 3.32–4.01 Å. There are a spread of Ba–Ga bond distances ranging from 3.44–3.89 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Ba and four Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.47–2.56 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to four equivalent Ba and four Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.49–2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Ba and four Pt atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to five equivalent Ba and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic Ni II , Pd II and Pt II tetrathiolate bridges

Reaction of the nitrosylated-iron metallodithiolate ligand, paramagnetic (NO)Fe(N 2 S 2 ), with [M(CH 3 CN) n ][BF 4 ] 2 salts (M = Ni II , Pd II , and Pt II ; n = 4 or 6) affords di-radical tri-metallic complexes in a stairstep type arrangement ([FeMFe] 2+ , M = Ni, Pd, and Pt), with the central group 10 metal held in a MS 4 square plane. These isostructural compounds have nearly identical ν(NO) stretching values, isomer shifts, and electrochemical properties, but vary in their magnetic properties. Despite the intramolecular Fe∙∙∙Fe distances of ca. 6 Å, antiferromagnetic coupling is observed between {Fe(NO)} 7 units as established by magnetic susceptibility, EPR, and DFT studies. The superexchange interaction through the thiolate sulfur and central metal atoms is on the order of Ni II < Pd II $\ll$ Pt II with exchange coupling constants (J) of -3, -23, and -124 cm -1 , consistent with increased covalency of the M–S bonds (3d < 4d < 5d). This trend is reproduced by DFT calculations with molecular orbital analysis providing insight into the origin of the enhancement in the exchange interaction. Specifically, the magnitude of the exchange interaction correlates surprisingly well with the energy difference between the HOMO and HOMO-1 orbitals of the triplet states, which is reflected in the central metal's contribution to these orbitals. These results demonstrate the ability of sulfur-dense metallodithiolate ligands to engender strong magnetic communication by virtue of their enhanced covalency and polarizability.

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

Materials Data on Sr(B2Pt3)2 by Materials Project

Sr(Pt3B2)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent Pt+1.33- atoms to form edge-sharing SrPt12 cuboctahedra. All Sr–Pt bond lengths are 3.36 Å. Pt+1.33- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and four B+1.50+ atoms. There are a spread of Pt–B bond distances ranging from 2.18–2.35 Å. There are two inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.33- atoms. In the second B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(B2Pt3)2 by Materials Project

Ba(Pt3B2)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Pt+1.33- atoms to form edge-sharing BaPt12 cuboctahedra. All Ba–Pt bond lengths are 3.41 Å. Pt+1.33- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and four B+1.50+ atoms. There are a spread of Pt–B bond distances ranging from 2.20–2.37 Å. There are two inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.33- atoms. In the second B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2InPt2 by Materials Project

U2Pt2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent In atoms. There are two shorter (2.85 Å) and four longer (2.98 Å) U–Pt bond lengths. All U–In bond lengths are 3.41 Å. In the second U site, U is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent In atoms. There are two shorter (2.85 Å) and four longer (3.01 Å) U–Pt bond lengths. All U–In bond lengths are 3.46 Å. Pt is bonded in a 8-coordinate geometry to six U and two equivalent In atoms. Both Pt–In bond lengths are 3.05 Å. In is bonded to eight U and four equivalent Pt atoms to form a mixture of distorted corner and face-sharing InU8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Pt4 by Materials Project

Y5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to six Pt atoms to form distorted corner-sharing YPt6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Y–Pt bond distances ranging from 2.83–3.20 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Y–Pt bond distances ranging from 2.85–3.01 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Y–Pt bond distances ranging from 2.97–3.34 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Y and one Pt atom. The Pt–Pt bond length is 2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to eight Y and one Pt atom. In the third Pt site, Pt is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Pt5 by Materials Project

Al3Pt5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to six Al atoms. There are a spread of Pt–Al bond distances ranging from 2.58–2.90 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.55–2.81 Å. In the third Pt site, Pt is bonded in a 6-coordinate geometry to six Al atoms. There are four shorter (2.71 Å) and two longer (2.73 Å) Pt–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Pt atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8Sb14Pt17 by Materials Project

La8Pt17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.24–3.80 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to nine Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.46–3.81 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to eight Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.21–3.56 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.32–3.66 Å. There are seven inequivalent Pt+1.76- sites. In the first Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to three La3+ and four Sb+0.43+ atoms. There are three shorter (2.66 Å) and one longer (2.77 Å) Pt–Sb bond lengths. In the second Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four La3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pt–Pt bond lengths. There are two shorter (2.79 Å) and two longer (2.97 Å) Pt–Sb bond lengths. In the third Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four equivalent La3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.63–2.83 Å. In the fourth Pt+1.76- site, Pt+1.76- is bonded in a 4-coordinate geometry to four La3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are one shorter (3.01 Å) and two longer (3.04 Å) Pt–Pt bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.64–2.71 Å. In the fifth Pt+1.76- site, Pt+1.76- is bonded in a 12-coordinate geometry to three La3+, two equivalent Pt+1.76-, and three Sb+0.43+ atoms. There are one shorter (2.69 Å) and two longer (2.74 Å) Pt–Sb bond lengths. In the sixth Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four La3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.60–2.78 Å. In the seventh Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to five La3+ and five Sb+0.43+ atoms. There are one shorter (2.71 Å) and four longer (2.72 Å) Pt–Sb bond lengths. There are six inequivalent Sb+0.43+ sites. In the first Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the second Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the third Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the fourth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form a mixture of distorted edge and corner-sharing SbPt5 square pyramids. In the fifth Sb+0.43+ site, Sb+0.43+ is bonded in a 2-coordinate geometry to two equivalent Pt+1.76- atoms. In the sixth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form distorted corner-sharing SbPt5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8Sb14Pt17 by Materials Project

Pr8Pt17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to nine Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.44–3.85 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.57 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.33–3.65 Å. There are seven inequivalent Pt+1.76- sites. In the first Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to three Pr3+ and four Sb+0.43+ atoms. There are three shorter (2.66 Å) and one longer (2.76 Å) Pt–Sb bond lengths. In the second Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four Pr3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pt–Pt bond lengths. There are two shorter (2.78 Å) and two longer (2.94 Å) Pt–Sb bond lengths. In the third Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four equivalent Pr3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.62–2.81 Å. In the fourth Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four Pr3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are one shorter (2.99 Å) and two longer (3.03 Å) Pt–Pt bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.64–2.72 Å. In the fifth Pt+1.76- site, Pt+1.76- is bonded in a 12-coordinate geometry to three Pr3+, two equivalent Pt+1.76-, and three Sb+0.43+ atoms. There are one shorter (2.68 Å) and two longer (2.75 Å) Pt–Sb bond lengths. In the sixth Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four Pr3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.60–2.78 Å. In the seventh Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to five Pr3+ and five Sb+0.43+ atoms. There are one shorter (2.71 Å) and four longer (2.72 Å) Pt–Sb bond lengths. There are six inequivalent Sb+0.43+ sites. In the first Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the second Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the third Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the fourth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form a mixture of distorted edge and corner-sharing SbPt5 square pyramids. In the fifth Sb+0.43+ site, Sb+0.43+ is bonded in a 2-coordinate geometry to two equivalent Pt+1.76- atoms. In the sixth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form distorted corner-sharing SbPt5 trigonal bipyramids.

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