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DOE OSTI2020

Materials Data on PuPt5 by Materials Project

PuPt5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pu3+ is bonded in a 12-coordinate geometry to sixteen Pt+0.60- atoms. There are twelve shorter (3.13 Å) and four longer (3.27 Å) Pu–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded to four equivalent Pu3+ and twelve equivalent Pt+0.60- atoms to form distorted PtPu4Pt12 tetrahedra that share corners with twelve equivalent PtPu3Pt9 cuboctahedra, faces with twenty-eight equivalent PtPu3Pt9 cuboctahedra, and faces with twelve equivalent PtPu4Pt12 tetrahedra. All Pt–Pt bond lengths are 3.13 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to three equivalent Pu3+ and nine Pt+0.60- atoms to form distorted PtPu3Pt9 cuboctahedra that share corners with eighteen equivalent PtPu3Pt9 cuboctahedra, corners with three equivalent PtPu4Pt12 tetrahedra, edges with six equivalent PtPu3Pt9 cuboctahedra, faces with eighteen equivalent PtPu3Pt9 cuboctahedra, and faces with seven equivalent PtPu4Pt12 tetrahedra. There are three shorter (2.66 Å) and three longer (2.68 Å) Pt–Pt bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn12Pt4N by Materials Project

Mn12Pt4N crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted single-bond geometry to two equivalent Mn, four Pt, and one N atom. Both Mn–Mn bond lengths are 2.79 Å. There are a spread of Mn–Pt bond distances ranging from 2.60–2.67 Å. The Mn–N bond length is 1.94 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Pt atoms. There are a spread of Mn–Mn bond distances ranging from 2.35–2.81 Å. There are a spread of Mn–Pt bond distances ranging from 2.63–2.68 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Pt atoms. There are a spread of Mn–Mn bond distances ranging from 2.39–2.87 Å. There are a spread of Mn–Pt bond distances ranging from 2.58–2.67 Å. In the fourth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, four Pt, and one N atom. There are a spread of Mn–Pt bond distances ranging from 2.58–2.76 Å. The Mn–N bond length is 1.91 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to twelve Mn atoms to form PtMn12 cuboctahedra that share corners with six PtMn12 cuboctahedra, corners with two equivalent NMn6 octahedra, faces with eight PtMn12 cuboctahedra, and faces with two equivalent NMn6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Pt site, Pt is bonded to twelve Mn atoms to form PtMn12 cuboctahedra that share corners with six PtMn12 cuboctahedra, a cornercorner with one NMn6 octahedra, faces with eight PtMn12 cuboctahedra, and a faceface with one NMn6 octahedra. The corner-sharing octahedral tilt angles are 17°. N is bonded to six Mn atoms to form NMn6 octahedra that share corners with six PtMn12 cuboctahedra and faces with six PtMn12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UPt5 by Materials Project

UPt5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to sixteen Pt+1.20- atoms. There are twelve shorter (3.11 Å) and four longer (3.25 Å) U–Pt bond lengths. There are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded to four equivalent U6+ and twelve equivalent Pt+1.20- atoms to form distorted PtU4Pt12 tetrahedra that share corners with twelve equivalent PtU3Pt9 cuboctahedra, faces with twenty-eight equivalent PtU3Pt9 cuboctahedra, and faces with twelve equivalent PtU4Pt12 tetrahedra. All Pt–Pt bond lengths are 3.11 Å. In the second Pt+1.20- site, Pt+1.20- is bonded to three equivalent U6+ and nine Pt+1.20- atoms to form distorted PtU3Pt9 cuboctahedra that share corners with eighteen equivalent PtU3Pt9 cuboctahedra, corners with three equivalent PtU4Pt12 tetrahedra, edges with six equivalent PtU3Pt9 cuboctahedra, faces with eighteen equivalent PtU3Pt9 cuboctahedra, and faces with seven equivalent PtU4Pt12 tetrahedra. There are three shorter (2.64 Å) and three longer (2.66 Å) Pt–Pt bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Cd2Pt)4 by Materials Project

Ca3(PtCd2)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted single-bond geometry to five Pt and eight Cd atoms. There are one shorter (2.90 Å) and four longer (3.48 Å) Ca–Pt bond lengths. There are four shorter (3.26 Å) and four longer (3.29 Å) Ca–Cd bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Ca and eight Cd atoms to form distorted PtCa4Cd8 cuboctahedra that share corners with four equivalent PtCa4Cd8 cuboctahedra, edges with two equivalent PtCa6 octahedra, and faces with eight equivalent PtCa4Cd8 cuboctahedra. There are four shorter (2.80 Å) and four longer (3.02 Å) Pt–Cd bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Pt–Cd bond lengths are 2.85 Å. In the third Pt site, Pt is bonded to six equivalent Ca atoms to form edge-sharing PtCa6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 3-coordinate geometry to three equivalent Ca and three equivalent Pt atoms. In the second Cd site, Cd is bonded in a 7-coordinate geometry to three equivalent Ca and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Assessing the Role of Interfacial and Metal Sites in Pt/TiO2-Catalyzed Acetic Acid Hydrodeoxygenation

Thermochemical conversion of biomass to produce drop-in quality biofuels typically involves hydrodeoxygenation (HDO) steps following catalytic fast pyrolysis (CFP) to remove excess oxygen and create a more-stable bio-oil product. HDO reactions are performed by co-feeding the CFP vapor-phase product and H2 gas over a bi-functional catalyst. Noble-metal catalysts supported on reducible metal oxides (e.g., Pt/TiO2) are active and selective toward these HDO reactions. Griffin and co-workers showed that Pt/TiO2 catalysts promote the desired deoxygenation steps for m-cresol HDO while mitigating undesired C-C bond-breaking steps that reduce the overall value/energy density of the biofuel. Such model-compound studies to inform the design of improved catalysts for HDO chemistry are necessary to improve the overall process economics/efficiencies for biofuels production. One important class of bio-derived compounds that has not been studied extensively with respect to HDO chemistry, particularly at the atomic level, is carboxylic acids. Past experimental work indicates that Pt/C and Pt/TiO2 catalysts are selective toward C-C and C-O bond-dissociation products for acetic acid HDO, respectively. To understand the role of Pt/TiO2 active sites in this observed change in selectivity and guide catalyst development, the work in this presentation focuses on modeling the role of Pt-metal and Pt-TiO2-interfacial sites in promoting key C-C bond-breaking, C-O bond-breaking, and (de)hydrogenation steps in acetic acid HDO. Density functional theory (DFT) calculations were performed using the Vienna Ab initio Simulation Package (VASP). The exchange-correlation functional was approximated by the Perdew-Burke-Ernzerhof functional. Dispersion interactions were captured using the D3 method. Projector augmented-wave potentials described electron-ion interactions, and electron wavefunctions were expanded via a planewave basis with an energy cutoff of 500 eV. Activation barriers were calculated using the climbing image nudged elastic band method. Results and Discussion: To discern the role of Pt-metal and Pt-TiO2 interface sites in promoting acetic acid HDO chemistry, Pt(111) slab and anatase TiO2(101)-supported Pt-nanowire (PtNW/OH-TiO2) surface models were constructed, respectively. Because H2 is co-fed in HDO reactions, the anatase support was terminated with OH groups. Interfacial vacancies have been shown to facilitate Ru/TiO2-catalyzed phenol HDO; thus, an interfacial model with an OH vacancy was also considered (PtNW/OHv-TiO2). Pt-TiO2-interface sites stabilize adsorption of all studied acetic acid HDO surface intermediates relative to terrace Pt-metal sites, particularly when an interfacial-OH vacancy is present. Oxygenated species prefer to bind at the OH vacancy through the O atom, suggesting a preference for C-O over C-C bond cleavage at these sites. This hypothesis is supported by net-negative and net-positive average shifts in the reaction energy and activation energy barriers for C-O and C-C bond-breaking steps, respectively, at Pt-TiO2-interface sites relative to Pt-metal sites. Using the calculated energetics, the predicted minimum-energy pathway was determined for each surface. Pt(111) is predicted to follow decarboxylation, producing undesired methane and carbon dioxide. Conversely, PtNW/OH-TiO2 and PtNW/OHv-TiO2 are both predicted to produce desired acetaldehyde and ethane. The interfacial vacancy may also play a key role in facilitating the first C-O bond-breaking step in acetic acid HDO, lowering the barrier by 0.6 eV relative to the defect-free interface model. These results demonstrate the critical role of the Pt-TiO2 interface in the shift in acetic acid HDO selectivity experimentally observed on Pt/C and Pt/TiO2 catalysts. The results herein demonstrate the important role of the Pt-TiO2 interface and interfacial oxygen vacancies in improving the carbon efficiency for HDO reactions in CFP upgrading.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗
DOE OSTI2020

Materials Data on Sm3Sb4Pt7 by Materials Project

Sm3Pt7Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded to six Pt2- atoms to form SmPt6 octahedra that share corners with two equivalent PtSm4Sb2Pt6 cuboctahedra and edges with two equivalent SmPt6 octahedra. There are four shorter (3.25 Å) and two longer (3.34 Å) Sm–Pt bond lengths. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are a spread of Sm–Pt bond distances ranging from 2.94–3.21 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 9-coordinate geometry to four Sm+2.67+, one Pt2-, and four Sb+1.50+ atoms. The Pt–Pt bond length is 2.97 Å. There are a spread of Pt–Sb bond distances ranging from 2.60–2.83 Å. In the second Pt2- site, Pt2- is bonded in a 9-coordinate geometry to three Sm+2.67+, three Pt2-, and three equivalent Sb+1.50+ atoms. All Pt–Pt bond lengths are 2.83 Å. There are two shorter (2.64 Å) and one longer (2.78 Å) Pt–Sb bond lengths. In the third Pt2- site, Pt2- is bonded to four equivalent Sm+2.67+, six Pt2-, and two equivalent Sb+1.50+ atoms to form distorted PtSm4Sb2Pt6 cuboctahedra that share corners with two equivalent SmPt6 octahedra and faces with two equivalent PtSm4Sb2Pt6 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Pt–Pt bond lengths are 2.95 Å. Both Pt–Sb bond lengths are 3.04 Å. In the fourth Pt2- site, Pt2- is bonded in a 10-coordinate geometry to two equivalent Sm+2.67+, five Pt2-, and three Sb+1.50+ atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Pt–Sb bond lengths. There are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 5-coordinate geometry to five Pt2- 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 Pt5Se4 by Materials Project

Pt5Se4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pt+1.60+ sites. In the first Pt+1.60+ site, Pt+1.60+ is bonded in a T-shaped geometry to three Se2- atoms. There are a spread of Pt–Se bond distances ranging from 2.48–2.52 Å. In the second Pt+1.60+ site, Pt+1.60+ is bonded to four Se2- atoms to form distorted corner-sharing PtSe4 trigonal pyramids. There are a spread of Pt–Se bond distances ranging from 2.47–2.64 Å. In the third Pt+1.60+ site, Pt+1.60+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Pt–Se bond lengths are 2.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pt+1.60+ atoms to form distorted corner-sharing SePt4 tetrahedra. In the second Se2- site, Se2- is bonded to four Pt+1.60+ atoms to form a mixture of distorted corner and edge-sharing SePt4 tetrahedra.

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 OSTI2020

Materials Data on GaPt3 by Materials Project

Pt3Ga crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Ga2+ atoms to form distorted PtGa4Pt8 cuboctahedra that share corners with twelve equivalent PtGa4Pt8 cuboctahedra, edges with eight equivalent GaPt12 cuboctahedra, faces with four equivalent GaPt12 cuboctahedra, and faces with six equivalent PtGa4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.82 Å. All Pt–Ga bond lengths are 2.77 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted water-like geometry to four equivalent Pt+0.67- and four equivalent Ga2+ atoms. There are two shorter (2.58 Å) and two longer (3.05 Å) Pt–Ga bond lengths. Ga2+ is bonded to twelve Pt+0.67- atoms to form distorted GaPt12 cuboctahedra that share corners with twelve equivalent GaPt12 cuboctahedra, edges with eight equivalent PtGa4Pt8 cuboctahedra, faces with four equivalent PtGa4Pt8 cuboctahedra, and faces with six equivalent GaPt12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaPt3 by Materials Project

Pt3Ga is Uranium Silicide-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to eight Pt+0.67- and four equivalent Ga2+ atoms to form distorted PtGa4Pt8 cuboctahedra that share corners with twelve equivalent PtGa4Pt8 cuboctahedra, edges with eight equivalent GaPt12 cuboctahedra, edges with sixteen PtGa4Pt8 cuboctahedra, faces with four equivalent GaPt12 cuboctahedra, and faces with fourteen PtGa4Pt8 cuboctahedra. There are four shorter (2.79 Å) and four longer (2.80 Å) Pt–Pt bond lengths. There are two shorter (2.72 Å) and two longer (2.86 Å) Pt–Ga bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Ga2+ atoms to form distorted PtGa4Pt8 cuboctahedra that share corners with twelve equivalent PtGa4Pt8 cuboctahedra, edges with eight equivalent GaPt12 cuboctahedra, edges with sixteen equivalent PtGa4Pt8 cuboctahedra, faces with four equivalent GaPt12 cuboctahedra, and faces with fourteen PtGa4Pt8 cuboctahedra. All Pt–Ga bond lengths are 2.79 Å. Ga2+ is bonded to twelve Pt+0.67- atoms to form GaPt12 cuboctahedra that share corners with twelve equivalent GaPt12 cuboctahedra, edges with twenty-four PtGa4Pt8 cuboctahedra, faces with six equivalent GaPt12 cuboctahedra, and faces with twelve PtGa4Pt8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Pt4 by Materials Project

Pt4Tb3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Tb–Pt bond distances ranging from 2.88–3.30 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Tb atoms. In the second Pt site, Pt is bonded in a distorted octahedral geometry to six equivalent Tb atoms. In the third Pt site, Pt is bonded in a 10-coordinate geometry to seven equivalent Tb and three equivalent Pt atoms. There are one shorter (2.89 Å) and two longer (2.98 Å) Pt–Pt bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Pt4 by Materials Project

Tm3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Tm–Pt bond distances ranging from 2.85–3.25 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Tm atoms. In the second Pt site, Pt is bonded in a distorted octahedral geometry to six equivalent Tm atoms. In the third Pt site, Pt is bonded in a 10-coordinate geometry to seven equivalent Tm and three equivalent Pt atoms. There are one shorter (2.85 Å) and two longer (2.95 Å) Pt–Pt bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Si5Pt3 by Materials Project

Eu2Pt3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Eu3+ is bonded in a 1-coordinate geometry to seven Pt+0.67- and ten Si+0.80- atoms. There are a spread of Eu–Pt bond distances ranging from 3.19–3.52 Å. There are a spread of Eu–Si bond distances ranging from 3.09–3.33 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and six Si+0.80- atoms. There are four shorter (2.52 Å) and two longer (2.71 Å) Pt–Si bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded in a 5-coordinate geometry to five equivalent Eu3+ and five Si+0.80- atoms. There are a spread of Pt–Si bond distances ranging from 2.45–2.49 Å. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 4-coordinate geometry to four equivalent Eu3+ and four equivalent Pt+0.67- atoms. In the second Si+0.80- site, Si+0.80- is bonded in a 2-coordinate geometry to four equivalent Eu3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.56 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Eu3+, three Pt+0.67-, and two equivalent Si+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2Si5Pt3 by Materials Project

Pu2Pt3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pu3+ is bonded in a 1-coordinate geometry to seven Pt+0.67- and ten Si+0.80- atoms. There are a spread of Pu–Pt bond distances ranging from 3.08–3.44 Å. There are a spread of Pu–Si bond distances ranging from 3.00–3.29 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 6-coordinate geometry to four equivalent Pu3+ and six Si+0.80- atoms. There are four shorter (2.50 Å) and two longer (2.57 Å) Pt–Si bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded in a 5-coordinate geometry to five equivalent Pu3+ and five Si+0.80- atoms. There are a spread of Pt–Si bond distances ranging from 2.38–2.45 Å. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 4-coordinate geometry to four equivalent Pu3+ and four equivalent Pt+0.67- atoms. In the second Si+0.80- site, Si+0.80- is bonded in a 3-coordinate geometry to four equivalent Pu3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.51 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Pu3+, three Pt+0.67-, and two equivalent Si+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(SnPt)2 by Materials Project

Zn3(PtSn)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a body-centered cubic geometry to two equivalent Zn and six equivalent Sn atoms. Both Pt–Zn bond lengths are 2.64 Å. All Pt–Sn bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 11-coordinate geometry to nine Zn and two equivalent Sn atoms. There are three shorter (2.55 Å) and six longer (2.84 Å) Pt–Zn bond lengths. Both Pt–Sn bond lengths are 2.78 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to four Pt, four Zn, and three equivalent Sn atoms. There are one shorter (2.52 Å) and three longer (2.84 Å) Zn–Zn bond lengths. All Zn–Sn bond lengths are 2.97 Å. In the second Zn site, Zn is bonded in a trigonal planar geometry to three equivalent Pt and six equivalent Zn atoms. Sn is bonded in a 4-coordinate geometry to four Pt and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Pt4 by Materials Project

Lu3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Lu–Pt bond distances ranging from 2.82–3.24 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Lu atoms. In the second Pt site, Pt is bonded in a distorted octahedral geometry to six equivalent Lu atoms. In the third Pt site, Pt is bonded in a 10-coordinate geometry to seven equivalent Lu and three equivalent Pt atoms. There are one shorter (2.88 Å) and two longer (2.94 Å) Pt–Pt bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPt3 by Materials Project

Pt3Bi is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to eight Pt+0.67- and four equivalent Bi2+ atoms to form PtBi4Pt8 cuboctahedra that share corners with twelve equivalent PtBi4Pt8 cuboctahedra, edges with eight equivalent BiPt12 cuboctahedra, edges with sixteen PtBi4Pt8 cuboctahedra, faces with four equivalent BiPt12 cuboctahedra, and faces with fourteen PtBi4Pt8 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.99 Å) Pt–Pt bond lengths. All Pt–Bi bond lengths are 2.99 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Bi2+ atoms to form distorted PtBi4Pt8 cuboctahedra that share corners with four equivalent PtBi4Pt8 cuboctahedra, corners with eight equivalent BiPt12 cuboctahedra, edges with twenty-four PtBi4Pt8 cuboctahedra, faces with six equivalent BiPt12 cuboctahedra, and faces with twelve PtBi4Pt8 cuboctahedra. All Pt–Bi bond lengths are 2.89 Å. Bi2+ is bonded to twelve Pt+0.67- atoms to form BiPt12 cuboctahedra that share corners with four equivalent BiPt12 cuboctahedra, corners with eight equivalent PtBi4Pt8 cuboctahedra, edges with eight equivalent BiPt12 cuboctahedra, edges with sixteen equivalent PtBi4Pt8 cuboctahedra, faces with four equivalent BiPt12 cuboctahedra, and faces with fourteen PtBi4Pt8 cuboctahedra.

36 MATERIALS SCIENCE↗