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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Excited-State Bond Contraction and Charge Migration in a Platinum Dimer Complex Characterized by X-ray and Optical Transient Absorption Spectroscopy

Interactions between metal centers in dimeric transition metal complexes (TMCs) play important roles in their excited-state energetics and pathways, and, thus, affect their photophysical properties relevant to their applications, e.g., photoluminescent materials and photocatalysis. In this study, we report electronic and nuclear structural dynamics studies of two photoexcited pyrazolate-bridged [Pt(ppy)(µ-R 2 pz)] 2 -type Pt(II) dimers (ppy = 2-phenylpyridine, µ-R 2 pz = 3,5-substituted pyrazolate): [Pt(ppy)(µ-H 2 pz)] 2 (1) and [Pt(NDI-ppy)(µ-Ph 2 pz)] 2 (2, NDI = 1,4,5,8-naphthalenediimide), both of which have distinct ground state Pt-Pt distances. X-ray transient absorption spectroscopy at the Pt L III -edge revealed a new d-orbital vacancy due to the one-electron oxidation of the Pt centers in 1 and 2. However, while a transient Pt-Pt contraction was observed in 2, such an effect was completely absent in 1, demonstrating how the excited states of these complexes are determined by the overlap of the Pt (d z 2 ) orbitals, which is tuned by steric bulk of the pyrazolate R-groups in the 3- and 5-positions. In tandem with analysis of the Pt-Pt distance structural parameter, we observed photoinduced charge separation in 2 featuring a covalently linked NDI acceptor on the ppy ligand. The formation and subsequent decay of the NDI radical anion absorption signals were detected upon photoexcitation using optical transient absorption spectroscopy. The NDI radical anion decayed on the same timescale, hundreds of picoseconds, as that of the d-orbital vacancy signal of the oxidized Pt-Pt core observed in the XTA measurements. The data indicated ultrafast formation of the charge-separated state and subsequent charge recombination to the original Pt(II-II) species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Selective butene formation in direct ethanol-to-C3+-olefin valorization over Zn-Y/Beta and single-atom alloy composite catalysts using in situ generated hydrogen

The selective production of C3+ olefins from renewable feedstocks, especially via C1 and C2 platform chemicals, is a critical challenge for obtaining economically viable low-carbon middle distillate transportation fuels (i.e., jet and diesel). Here, we report a multifunctional catalyst system composed of Zn-Y/Beta and “single-atom” alloy (SAA) Pt-Cu/Al2O3 which selectively catalyzes ethanol-to-olefins (C3+, ETO) valorization in the absence of cofed hydrogen, forming butenes as the primary olefin products. Beta zeolites containing predominately isolated Zn and Y metal sites catalyze ethanol upgrading steps (588 K, 3.1 kPa ethanol, ambient pressure) regardless of cofed hydrogen partial pressure (0-98.3 kPa H2), forming butadiene as the primary product (60% selectivity at 87% conversion). The Zn-Y/Beta catalyst possesses site-isolated Zn and Y Lewis acid sites (at ~7 wt% Y) and Brønsted acidic Y sites, the latter of which has been previously uncharacterized. A secondary bed of SAA Pt-Cu/Al2O3 selectively hydrogenates butadiene to butene isomers at a consistent reaction temperature using hydrogen generated in situ from ethanol-to-butadiene (ETB) conversion. This unique hydrogenation reactivity at near-stoichiometric hydrogen and butadiene partial pressures is not observed over monometallic Pt or Cu catalysts, highlighting these operating conditions as a critical SAA catalyst application area for conjugated diene selective hydrogenation at high reaction temperatures (>573 K) and low H2/diene ratios (e.g., 1:1). Single-bed steady state selective hydrogenation rates, associated apparent hydrogen and butadiene reaction orders, and DFT calculations of the Horiuti-Polanyi reaction mechanisms indicate that the unique butadiene selective hydrogenation reactivity over SAA Pt-Cu/Al2O3 reflects lower hydrogen scission barriers relative to monometallic Cu surfaces and limited butene binding energies relative to monometallic Pt surfaces. DFT calculations further indicate the preferential desorption of butene isomers over SAA Pt-Cu(111) and Cu(111) surfaces while Pt(111) surface favors subsequent butene hydrogenation reactions to form butane over butene desorption events. Under operating conditions without of hydrogen cofeeding, this combination of Zn-Y/Beta and SAA Pt-Cu catalysts can selectively form butenes (65% butenes, 78% C3+ selectivity at 94% conversion) and avoid butane formation using only in situ generated hydrogen, avoiding costly hydrogen cofeeding requirements that hinder many renewable energy processes.

Cordon, Michael↗
DOE OSTI2020

Materials Data on PrBPt4 by Materials Project

PrPt4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt and six equivalent B3- atoms. All Pr–Pt bond lengths are 3.16 Å. All Pr–B bond lengths are 3.19 Å. In the second Pr3+ site, Pr3+ is bonded in a hexagonal planar geometry to six equivalent Pt atoms. All Pr–Pt bond lengths are 3.19 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to three equivalent Pr3+ and nine Pt atoms. There are six shorter (2.81 Å) and three longer (3.19 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded in an L-shaped geometry to two equivalent Pr3+, two equivalent Pt, and two equivalent B3- atoms. Both Pt–B bond lengths are 2.21 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Pr3+ and six equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeBPt4 by Materials Project

CePt4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt and six equivalent B3- atoms. All Ce–Pt bond lengths are 3.15 Å. All Ce–B bond lengths are 3.16 Å. In the second Ce3+ site, Ce3+ is bonded in a hexagonal planar geometry to six equivalent Pt atoms. All Ce–Pt bond lengths are 3.16 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to three equivalent Ce3+ and nine Pt atoms. There are six shorter (2.81 Å) and three longer (3.16 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded in a distorted L-shaped geometry to two equivalent Ce3+, two equivalent Pt, and two equivalent B3- atoms. Both Pt–B bond lengths are 2.21 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and six equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th7Pt3 by Materials Project

Th7Pt3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a 3-coordinate geometry to three Pt atoms. All Th–Pt bond lengths are 3.08 Å. In the second Th site, Th is bonded in a 3-coordinate geometry to three Pt atoms. There are two shorter (2.94 Å) and one longer (3.00 Å) Th–Pt bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to three Pt atoms. There are two shorter (2.94 Å) and one longer (3.00 Å) Th–Pt bond lengths. In the fourth Th site, Th is bonded in a distorted L-shaped geometry to two equivalent Pt atoms. Both Th–Pt bond lengths are 2.97 Å. In the fifth Th site, Th is bonded in a distorted L-shaped geometry to two Pt atoms. Both Th–Pt bond lengths are 2.97 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six Th atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKPt6(S3O14)2 by Materials Project

CsKPt6(S3O14)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.62 Å. K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.32 Å. There are two inequivalent Pt+5.67+ sites. In the first Pt+5.67+ site, Pt+5.67+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.21 Å. In the second Pt+5.67+ site, Pt+5.67+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.21 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Pt+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt+5.67+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt+5.67+, and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Pt+5.67+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Pt+5.67+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pt+5.67+, and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt+5.67+, and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pt+5.67+, and one S+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdBPt4 by Materials Project

NdPt4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a hexagonal planar geometry to six equivalent Pt atoms. All Nd–Pt bond lengths are 3.17 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt and six equivalent B3- atoms. All Nd–Pt bond lengths are 3.15 Å. All Nd–B bond lengths are 3.17 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to three equivalent Nd3+ and nine Pt atoms. There are six shorter (2.82 Å) and three longer (3.17 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded in an L-shaped geometry to two equivalent Nd3+, two equivalent Pt, and two equivalent B3- atoms. Both Pt–B bond lengths are 2.22 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Nd3+ and six equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt3S3NO14 by Materials Project

(Pt3S3O14)2N2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of twelve ammonia molecules and three Pt3S3O14 clusters. In each Pt3S3O14 cluster, there are two inequivalent Pt+4.33+ sites. In the first Pt+4.33+ site, Pt+4.33+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.18 Å. In the second Pt+4.33+ site, Pt+4.33+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.17 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.42–1.54 Å. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pt+4.33+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Pt+4.33+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBPt4 by Materials Project

LaPt4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a hexagonal planar geometry to six equivalent Pt atoms. All La–Pt bond lengths are 3.20 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt and six equivalent B3- atoms. All La–Pt bond lengths are 3.17 Å. All La–B bond lengths are 3.20 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to three equivalent La3+ and nine Pt atoms. There are six shorter (2.83 Å) and three longer (3.20 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded in a distorted L-shaped geometry to two equivalent La3+, two equivalent Pt, and two equivalent B3- atoms. Both Pt–B bond lengths are 2.22 Å. B3- is bonded in a 6-coordinate geometry to three equivalent La3+ and six equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce7Pt3 by Materials Project

Ce7Pt3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three Pt atoms. All Ce–Pt bond lengths are 3.00 Å. In the second Ce site, Ce is bonded in a 3-coordinate geometry to four Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.53 Å. In the third Ce site, Ce is bonded in a 3-coordinate geometry to four Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.54 Å. In the fourth Ce site, Ce is bonded in a 2-coordinate geometry to four equivalent Pt atoms. There are two shorter (2.89 Å) and two longer (3.45 Å) Ce–Pt bond lengths. In the fifth Ce site, Ce is bonded in a 2-coordinate geometry to four Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.46 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Ce atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiPt3 by Materials Project

Pt3Ti is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with six equivalent TiPt12 cuboctahedra, corners with twelve equivalent PtTi4Pt8 cuboctahedra, edges with eighteen PtTi4Pt8 cuboctahedra, faces with eight TiPt12 cuboctahedra, and faces with twelve PtTi4Pt8 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.80 Å) Ti–Pt bond lengths. In the second Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with twelve equivalent TiPt12 cuboctahedra, edges with twenty-four PtTi4Pt8 cuboctahedra, faces with six equivalent TiPt12 cuboctahedra, and faces with twelve PtTi4Pt8 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.80 Å) Ti–Pt bond lengths. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to four Ti2+ and eight Pt+0.67- atoms to form distorted PtTi4Pt8 cuboctahedra that share corners with twelve equivalent PtTi4Pt8 cuboctahedra, edges with eight TiPt12 cuboctahedra, edges with sixteen PtTi4Pt8 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with fourteen PtTi4Pt8 cuboctahedra. There are six shorter (2.79 Å) and two longer (2.80 Å) Pt–Pt bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded to four Ti2+ and eight Pt+0.67- atoms to form distorted PtTi4Pt8 cuboctahedra that share corners with four equivalent TiPt12 cuboctahedra, corners with fourteen equivalent PtTi4Pt8 cuboctahedra, edges with six TiPt12 cuboctahedra, edges with twelve PtTi4Pt8 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with sixteen PtTi4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSiPt by Materials Project

GdPtSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Gd is bonded to six equivalent Pt and six equivalent Si atoms to form a mixture of edge and face-sharing GdSi6Pt6 cuboctahedra. All Gd–Pt bond lengths are 3.16 Å. There are four shorter (3.14 Å) and two longer (3.21 Å) Gd–Si bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Gd and three equivalent Si atoms. There are two shorter (2.39 Å) and one longer (2.42 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Gd and three equivalent Si atoms. All Pt–Gd bond lengths are 3.16 Å. There are two shorter (2.39 Å) and one longer (2.42 Å) Pt–Si bond lengths. In the third Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Gd and three equivalent Si atoms. All Pt–Gd bond lengths are 3.16 Å. There are two shorter (2.39 Å) and one longer (2.42 Å) Pt–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Gd and three equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Highly Durable and Active Pt/Sb-Doped SnO 2 Oxygen Reduction Reaction Electrocatalysts Produced by Atomic Layer Deposition

Platinum supported on mixed-metal oxides (MMOs) are a class of active and durable cathode catalysts for proton exchange membrane fuel cell (PEMFC) due to a combination of the high oxidative stability of the supports and strong-metal-support interactions (SMSI) that enable them to exceed the activity of Pt/C. Herein, we solve a significant remaining challenge with Pt/MMO systems, namely the relatively low surface area and porosity. This is achieved by dispersing nearly-uniform Pt clusters using atomic layer deposition (ALD) on highly conductive (6.2 S/cm) and stable antimony doped tin dioxide (ATO) support. ALD-Pt/ATO exhibited significantly higher electrochemically active surface area (ECSA) (74 m 2 /g) and oxygen reduction reaction (ORR) catalytic activity (102 mA/mg Pt at 0.9 V vs. RHE) compared to Pt/ATO synthesized using ethylene glycol (ECSA=31 m 2 /g Pt , mass activity=52 mA/mg Pt at 0.9 V vs. RHE) and formic acid reduction methods (ECSA=28 m 2 /g Pt , mass activity=46 mA/mg Pt at 0.9 V vs. RHE). Further characterization showed that wet chemical methods resulted in poorer Pt particle dispersion, poor control over Pt particle size distribution and chemical degradation of the support (during Pt deposition). Given the near-ideal Pt particle size distribution of the ALD-Pt/ATO, particle size growth and loss of ECSA was found to be minimal over the course of rigorous potential cycling. Thus, after 10,000 potential cycles between 1V and 1.5V vs. RHE, ALD-Pt/ATO and other Pt/ATOs were found to retain 100% of their initial ECSA compared to 57.6% retention for Pt/C. Upon testing in a H 2 /air PEMFC, following 1,000 potential cycles, the change in ALD-Pt/ATO performance was negligible while Pt/C exhibited a 68.2% loss of initial peak power density. Thus, ALD-Pt/ATO is an active and highly durable ORR electrocatalyst in PEMFCs under start-up-shut down conditions.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on In9Pt13 by Materials Project

Pt13In9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to four Pt2- and six In+2.89+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.92–3.03 Å. There are a spread of Pt–In bond distances ranging from 2.71–2.89 Å. In the second Pt2- site, Pt2- is bonded in a 6-coordinate geometry to three Pt2- and six In+2.89+ atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Pt–Pt bond lengths. There are a spread of Pt–In bond distances ranging from 2.71–2.88 Å. In the third Pt2- site, Pt2- is bonded in a 4-coordinate geometry to six Pt2- and seven In+2.89+ atoms. The Pt–Pt bond length is 2.86 Å. There are a spread of Pt–In bond distances ranging from 2.82–3.32 Å. In the fourth Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Pt2- and six In+2.89+ atoms. Both Pt–Pt bond lengths are 2.84 Å. There are a spread of Pt–In bond distances ranging from 2.77–2.96 Å. In the fifth Pt2- site, Pt2- is bonded to six Pt2- and six In+2.89+ atoms to form distorted face-sharing PtIn6Pt6 cuboctahedra. There are four shorter (2.86 Å) and two longer (3.02 Å) Pt–In bond lengths. In the sixth Pt2- site, Pt2- is bonded to six Pt2- and six In+2.89+ atoms to form a mixture of distorted face and corner-sharing PtIn6Pt6 cuboctahedra. There are a spread of Pt–In bond distances ranging from 2.84–2.99 Å. There are four inequivalent In+2.89+ sites. In the first In+2.89+ site, In+2.89+ is bonded in a 10-coordinate geometry to ten Pt2- atoms. In the second In+2.89+ site, In+2.89+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. In the third In+2.89+ site, In+2.89+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the fourth In+2.89+ site, In+2.89+ is bonded in a body-centered cubic geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAsPt5 by Materials Project

Pt5AlAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 2-coordinate geometry to two equivalent Pt, two equivalent Al3+, and two equivalent As3- atoms. Both Pt–Pt bond lengths are 2.77 Å. Both Pt–Al bond lengths are 2.77 Å. Both Pt–As bond lengths are 2.56 Å. In the second Pt site, Pt is bonded to eight equivalent Pt and four equivalent Al3+ atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with four equivalent PtAl4Pt8 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. All Pt–Al bond lengths are 2.82 Å. Al3+ is bonded to twelve Pt atoms to form distorted AlPt12 cuboctahedra that share corners with four equivalent AlPt12 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. As3- is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAsPt5 by Materials Project

Pt5InAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Pt, two equivalent In3+, and two equivalent As3- atoms. Both Pt–Pt bond lengths are 2.88 Å. Both Pt–In bond lengths are 2.88 Å. Both Pt–As bond lengths are 2.55 Å. In the second Pt site, Pt is bonded to eight equivalent Pt and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with four equivalent PtIn4Pt8 cuboctahedra, faces with four equivalent PtIn4Pt8 cuboctahedra, and faces with four equivalent InPt12 cuboctahedra. All Pt–In bond lengths are 2.87 Å. In3+ is bonded to twelve Pt atoms to form InPt12 cuboctahedra that share corners with four equivalent InPt12 cuboctahedra, faces with four equivalent PtIn4Pt8 cuboctahedra, and faces with four equivalent InPt12 cuboctahedra. As3- is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaPPt5 by Materials Project

Pt5GaP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 2-coordinate geometry to seven Pt, two equivalent Ga3+, and two equivalent P3- atoms. There are a spread of Pt–Pt bond distances ranging from 2.80–2.90 Å. Both Pt–Ga bond lengths are 2.82 Å. Both Pt–P bond lengths are 2.45 Å. In the second Pt site, Pt is bonded to eight equivalent Pt and four equivalent Ga3+ atoms to form distorted PtGa4Pt8 cuboctahedra that share corners with four equivalent PtGa4Pt8 cuboctahedra, faces with four equivalent PtGa4Pt8 cuboctahedra, and faces with four equivalent GaPt12 cuboctahedra. All Pt–Ga bond lengths are 2.80 Å. Ga3+ is bonded to twelve Pt atoms to form GaPt12 cuboctahedra that share corners with four equivalent GaPt12 cuboctahedra, faces with four equivalent PtGa4Pt8 cuboctahedra, and faces with four equivalent GaPt12 cuboctahedra. P3- is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.

36 MATERIALS SCIENCE↗