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DOE OSTI2020

Materials Data on Nd23Cd4Pt7 by Materials Project

Nd23Pt7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two Cd atoms. Both Nd–Pt bond lengths are 2.94 Å. There are one shorter (3.65 Å) and one longer (3.68 Å) Nd–Cd bond lengths. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (2.98 Å) and one longer (3.07 Å) Nd–Pt bond lengths. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Pt and two equivalent Cd atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Nd–Pt bond lengths. Both Nd–Cd bond lengths are 3.64 Å. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Pt and three Cd atoms. There are one shorter (2.94 Å) and two longer (2.96 Å) Nd–Pt bond lengths. There are two shorter (3.52 Å) and one longer (3.56 Å) Nd–Cd bond lengths. In the fifth Nd site, Nd is bonded in a 1-coordinate geometry to two equivalent Pt and one Cd atom. Both Nd–Pt bond lengths are 3.69 Å. The Nd–Cd bond length is 3.40 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All Nd–Pt bond lengths are 2.96 Å. In the seventh Nd site, Nd is bonded in a 2-coordinate geometry to four Pt and one Cd atom. There are two shorter (2.89 Å) and two longer (3.61 Å) Nd–Pt bond lengths. The Nd–Cd bond length is 3.42 Å. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two Pt and two equivalent Cd atoms. There are one shorter (3.52 Å) and one longer (3.68 Å) Nd–Pt bond lengths. Both Nd–Cd bond lengths are 3.43 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Nd–Pt bond lengths are 2.95 Å. All Nd–Cd bond lengths are 3.57 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form distorted face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted corner and face-sharing CdNd9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Cd4Pt7 by Materials Project

Pr23Pt7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two Cd atoms. Both Pr–Pt bond lengths are 2.96 Å. There are one shorter (3.67 Å) and one longer (3.70 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (3.00 Å) and one longer (3.09 Å) Pr–Pt bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Pt and two equivalent Cd atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Pr–Pt bond lengths. Both Pr–Cd bond lengths are 3.66 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Pt and three Cd atoms. There are one shorter (2.96 Å) and two longer (2.98 Å) Pr–Pt bond lengths. There are two shorter (3.55 Å) and one longer (3.60 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 1-coordinate geometry to two equivalent Pt and one Cd atom. Both Pr–Pt bond lengths are 3.72 Å. The Pr–Cd bond length is 3.44 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All Pr–Pt bond lengths are 2.98 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Pt and one Cd atom. There are two shorter (2.91 Å) and two longer (3.64 Å) Pr–Pt bond lengths. The Pr–Cd bond length is 3.44 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Pt and two equivalent Cd atoms. There are one shorter (3.54 Å) and one longer (3.70 Å) Pr–Pt bond lengths. Both Pr–Cd bond lengths are 3.46 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Pr–Pt bond lengths are 2.97 Å. All Pr–Cd bond lengths are 3.60 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form distorted face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.24 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2SnPt2 by Materials Project

Pu2Pt2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pu is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Sn atoms. There are two shorter (2.82 Å) and four longer (2.97 Å) Pu–Pt bond lengths. All Pu–Sn bond lengths are 3.39 Å. Pt is bonded in a 6-coordinate geometry to six equivalent Pu, one Pt, and two equivalent Sn atoms. The Pt–Pt bond length is 2.86 Å. Both Pt–Sn bond lengths are 3.01 Å. Sn is bonded to eight equivalent Pu and four equivalent Pt atoms to form a mixture of face and corner-sharing SnPu8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu5Pt3 by Materials Project

Pu5Pt3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Pu sites. In the first Pu site, Pu is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.92–3.24 Å. In the second Pu site, Pu is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.90–3.24 Å. In the third Pu site, Pu is bonded in a 6-coordinate geometry to six Pt atoms. There are two shorter (3.02 Å) and four longer (3.03 Å) Pu–Pt bond lengths. In the fourth Pu site, Pu is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.91–3.24 Å. In the fifth Pu site, Pu is bonded in a 6-coordinate geometry to six Pt atoms. All Pu–Pt bond lengths are 3.04 Å. In the sixth Pu site, Pu is bonded in a 6-coordinate geometry to six Pt atoms. There are two shorter (3.02 Å) and four longer (3.03 Å) Pu–Pt bond lengths. In the seventh Pu site, Pu is bonded in a 6-coordinate geometry to six Pt atoms. There are four shorter (3.03 Å) and two longer (3.04 Å) Pu–Pt bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu 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 Ce3Pt4 by Materials Project

Ce3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.89–3.34 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Ce atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Ce atoms. In the third Pt site, Pt is bonded in a 10-coordinate geometry to seven equivalent Ce and three equivalent Pt atoms. There are one shorter (2.92 Å) and two longer (3.02 Å) Pt–Pt bond lengths.

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 Pr3Pt4 by Materials Project

Pr3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Pr–Pt bond distances ranging from 2.95–3.42 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Pr atoms. In the second Pt site, Pt is bonded in a 10-coordinate geometry to seven equivalent Pr and three equivalent Pt atoms. There are one shorter (2.95 Å) and two longer (3.05 Å) Pt–Pt bond lengths. In the third Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Force-Modulated C–C Reductive Elimination from Nickel Bis(polyfluorophenyl) Complexes

We have analyzed the rate of C(sp 2 )–C(sp 2 ) reductive elimination from nickel(II) bis(2,4,6-trifluorophenyl) complex-es (P–P)Ni(2,4,6-C 6 H 2 F 3 ) 2 containing either MeOBiPhep (3a) or macrocyclic bisphosphine ligand (3b-3e) as a func-tion of force applied to the biaryl backbone of these ligands through intramolecular tension generated by a molecular force probe. Nickel complexes 3 were isolated in 22-60% yield from reaction of bisphosphine with the bis(tetrahydrofuranyl) complex (THF) 2 Ni(2,4,6-C 6 H 2 F 3 ) 2 followed by chromatography. Thermolysis of complexes 3 in C 6 D 6 at 68 °C leads to first-order decay through > 3 half-lives to form 2,2',4,4',6,6'-hexaflurorobiphenyl as the exclusive fluorine-containing product in ≥93% yield. Whereas compressive forces up to –65 pN have no significant effect on the rate of reductive elimination, extension forces increase the rate of reductive elimination by a factor of three over a ~230 pN range of restoring forces relative to the strain-free MeOBiphep complex. Furthermore, the rate response of reductive elimination from nickel(II) bis(trifluorophenyl) complexes as a function of extension force is similar to the previously reported 2.8-fold increase in the rate of reductive elimination from platinum diaryl complexes (P–P)Pt(4-C 6 H 4 NMe 2 ) 2 over the same range of forces

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Ultrasmooth Epitaxial Pt Thin Films Grown by Pulsed Laser Deposition

Platinum (Pt) thin films are useful in applications requiring high-conductivity electrodes with excellent thermal and chemical stability. Ultrasmooth and epitaxial Pt thin films with single-crystalline domains have the added benefit of providing ideal templates for the subsequent growth of heteroepitaxial structures. Here, we grow epitaxial Pt (111) electrodes (ca. 30 nm thick) on sapphire (α-Al 2 O 3 (0001)) substrates with pulsed laser deposition. This versatile technique allows control of the growth process and fabrication of films with carefully tailored parameters. X-ray scattering, atomic-force microscopy, and electron microscopy provide structural characterization of the films. Various gaseous atmospheres and temperatures were explored to achieve epitaxial growth of films with low roughness. A two-step (500 °C/300 °C) growth process was developed, yielding films with improved epitaxy without compromising roughness. The resulting films possess ultrasmooth interfaces (<3 Å) and high electrical conductivity (6.9 × 10 6 S/m). Finally, Pt films were used as current collectors and templates to grow lithium manganese oxide (LiMn 2 O 4 (111)) epitaxial thin films, a cathode material used in Li-ion batteries. In conclusion, using a solid-state ionogel electrolyte, the films were highly stable when electrochemically cycled in the 3.5-4.3 V vs Li/Li + range.

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

Materials Data on Sr6Sn12Pt11 by Materials Project

Sr6Pt11Sn12 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eight Pt and nine Sn atoms. There are a spread of Sr–Pt bond distances ranging from 3.37–3.72 Å. There are a spread of Sr–Sn bond distances ranging from 3.50–3.76 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to seven Pt and nine Sn atoms. There are a spread of Sr–Pt bond distances ranging from 3.29–3.61 Å. There are a spread of Sr–Sn bond distances ranging from 3.49–3.78 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.74 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to four Sr, one Pt, and four Sn atoms. The Pt–Pt bond length is 2.99 Å. There are two shorter (2.68 Å) and two longer (2.74 Å) Pt–Sn bond lengths. In the third Pt site, Pt is bonded in a 4-coordinate geometry to four Sr and four Sn atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Pt–Sn bond lengths. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to four equivalent Sr, two equivalent Pt, and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.70 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.76 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and five Pt atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Pt atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to five Sr and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np2InPt2 by Materials Project

Np2Pt2In crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Np sites. In the first Np site, Np is bonded in a 6-coordinate geometry to six Pt and four In atoms. There are a spread of Np–Pt bond distances ranging from 2.84–2.99 Å. All Np–In bond lengths are 3.40 Å. In the second Np site, Np is bonded in a 6-coordinate geometry to six Pt and four In atoms. There are a spread of Np–Pt bond distances ranging from 2.81–2.98 Å. All Np–In bond lengths are 3.39 Å. In the third Np site, Np is bonded in a 6-coordinate geometry to six Pt and four In atoms. There are a spread of Np–Pt bond distances ranging from 2.84–2.99 Å. All Np–In bond lengths are 3.39 Å. In the fourth Np site, Np is bonded in a 6-coordinate geometry to six Pt and four In atoms. There are a spread of Np–Pt bond distances ranging from 2.81–2.96 Å. There are two shorter (3.39 Å) and two longer (3.40 Å) Np–In bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six Np and two In atoms. There are one shorter (2.99 Å) and one longer (3.03 Å) Pt–In bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six Np, one Pt, and two In atoms. The Pt–Pt bond length is 2.89 Å. There are one shorter (3.01 Å) and one longer (3.03 Å) Pt–In bond lengths. In the third Pt site, Pt is bonded in a 9-coordinate geometry to six Np, one Pt, and two In atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Pt–In bond lengths. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to six Np and two In atoms. There are one shorter (2.97 Å) and one longer (3.02 Å) Pt–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to eight Np and four Pt atoms to form a mixture of distorted corner and face-sharing InNp8Pt4 cuboctahedra. In the second In site, In is bonded to eight Np and four Pt atoms to form a mixture of distorted corner and face-sharing InNp8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3MoPt2 by Materials Project

MoPt2Si3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mo4+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mo–Si bond distances ranging from 2.54–2.62 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to five Si+1.33- atoms to form distorted edge-sharing PtSi5 trigonal bipyramids. There are a spread of Pt–Si bond distances ranging from 2.41–2.55 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Pt–Si bond distances ranging from 2.44–2.74 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to four equivalent Mo4+ and two equivalent Pt atoms. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to two equivalent Mo4+ and four Pt atoms. In the third Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to one Mo4+ and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSnPt by Materials Project

FePtSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. All Fe–Fe bond lengths are 2.55 Å. All Fe–Pt bond lengths are 2.70 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. All Fe–Fe bond lengths are 2.53 Å. All Fe–Pt bond lengths are 2.72 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe, two Pt, and three equivalent Sn atoms. There are one shorter (2.42 Å) and one longer (2.64 Å) Fe–Pt bond lengths. All Fe–Sn bond lengths are 2.58 Å. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe, two Pt, and three equivalent Sn atoms. There are one shorter (2.41 Å) and one longer (2.65 Å) Fe–Pt bond lengths. All Fe–Sn bond lengths are 2.62 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six Sn atoms to form distorted edge-sharing PtSn6 octahedra. There are three shorter (2.72 Å) and three longer (2.77 Å) Pt–Sn bond lengths. In the second Pt site, Pt is bonded in a 7-coordinate geometry to one Fe and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.78 Å. In the third Pt site, Pt is bonded in a distorted body-centered cubic geometry to five Fe and three equivalent Sn atoms. There are two shorter (2.73 Å) and one longer (2.74 Å) Pt–Sn bond lengths. In the fourth Pt site, Pt is bonded in a 7-coordinate geometry to four Fe and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.69 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Pt atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSbPt2 by Materials Project

Pt2BiSb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pt is bonded in a 8-coordinate geometry to two equivalent Pt, three equivalent Bi3+, and three equivalent Sb3- atoms. There are one shorter (2.74 Å) and one longer (2.86 Å) Pt–Pt bond lengths. All Pt–Bi bond lengths are 2.87 Å. All Pt–Sb bond lengths are 2.84 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent Pt atoms. Sb3- is bonded in a 6-coordinate geometry to six equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Integrated CO 2 Capture and Conversion to Formate with a Molecular Platinum Bis(diphosphine) Electrocatalyst

Carbon dioxide is a potentially valuable feedstock for carbon-based fuels or commodities but is only available in dilute streams. Many studies have focused on either the capture and concentration of CO 2 or the reduction of pure CO 2 streams. The direct reduction of sorbent-captured CO 2 in an integrated process would skip the energy-intensive CO 2 concentration and sorbent regeneration step. Herein, we report the electrocatalytic reduction of 1,3-bis(2,6-diisopropylphenyl)imidazolium-2-carboxylate (IPr·CO 2 ), which forms quantitatively from the reaction of sorbent 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene (IPr) with 10% and 0.04% CO 2 streams, by catalyst [Pt(dmpe) 2 ](PF 6 ) 2 (dmpe = 1,2-bis(dimethylphosphino)ethane) to formate with >70% Faradaic efficiencies. Unexpectedly, experimental studies indicate that the proton source phenol facilitates rapid decarboxylation of IPr·CO 2 to release CO 2 , which is the substrate for reduction. Kinetic studies determined the rate of hydride transfer from a catalytic intermediate [HPt(dmpe) 2 ](PF 6 ) to form the C–H bond in formate to be 0.22 M –1 s –1 . Further details on the mechanism, transition state energy, and structure for hydride transfer to CO 2 , a common step in CO 2 reduction, were explored using computational methods.

Chemistry↗
DOE OSTI2020

Materials Data on Yb2Pt2Pb by Materials Project

Yb2Pt2Pb crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Pb atoms. There are two shorter (2.92 Å) and four longer (2.96 Å) Yb–Pt bond lengths. All Yb–Pb bond lengths are 3.42 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Pb atoms. There are two shorter (2.90 Å) and four longer (3.00 Å) Yb–Pt bond lengths. All Yb–Pb bond lengths are 3.47 Å. Pt is bonded in a 6-coordinate geometry to six Yb and two equivalent Pb atoms. Both Pt–Pb bond lengths are 3.03 Å. Pb is bonded to eight Yb and four equivalent Pt atoms to form a mixture of corner and face-sharing PbYb8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2SnPt2 by Materials Project

U2Pt2Sn 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 Sn atoms. There are two shorter (2.86 Å) and four longer (2.97 Å) U–Pt bond lengths. All U–Sn bond lengths are 3.37 Å. In the second U site, U is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Sn atoms. There are two shorter (2.84 Å) and four longer (3.03 Å) U–Pt bond lengths. All U–Sn bond lengths are 3.46 Å. Pt is bonded in a 6-coordinate geometry to six U and two equivalent Sn atoms. Both Pt–Sn bond lengths are 3.04 Å. Sn is bonded to eight U and four equivalent Pt atoms to form a mixture of distorted face and corner-sharing SnU8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗