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DOE OSTI2020

Materials Data on Zn12Pt7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(In3Pt)4 by Materials Project

Tb3(PtIn3)4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to six equivalent Pt and twelve In atoms. There are three shorter (3.19 Å) and three longer (3.56 Å) Tb–Pt bond lengths. There are a spread of Tb–In bond distances ranging from 3.40–3.61 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to three Pt and ten In atoms. There are one shorter (3.01 Å) and two longer (3.05 Å) Tb–Pt bond lengths. There are a spread of Tb–In bond distances ranging from 3.26–3.37 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Pt and twelve In atoms. All Tb–Pt bond lengths are 3.69 Å. There are six shorter (3.45 Å) and six longer (3.52 Å) Tb–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Tb and six In atoms. There are a spread of Pt–In bond distances ranging from 2.75–2.79 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to three Tb and six In atoms. There are a spread of Pt–In bond distances ranging from 2.73–2.82 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to three Tb and two equivalent Pt atoms. In the second In site, In is bonded in a distorted bent 150 degrees geometry to three Tb and two equivalent Pt atoms. In the third In site, In is bonded in a 3-coordinate geometry to three equivalent Tb, three equivalent Pt, and one In atom. The In–In bond length is 3.04 Å. In the fourth In site, In is bonded in a 3-coordinate geometry to three Tb and three Pt atoms. In the fifth In site, In is bonded in a 2-coordinate geometry to three Tb and two equivalent Pt atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to three equivalent Tb and one In atom. In the seventh In site, In is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Pt, and two equivalent In atoms. Both In–In bond lengths are 3.49 Å. In the eighth In site, In is bonded in a 6-coordinate geometry to six equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Unraveling the Intermediate Reaction Complexes and Critical Role of Support-Derived Oxygen Atoms in CO Oxidation on Single-Atom Pt/CeO 2

CeO 2 -supported Pt single-atom catalysts have been extensively studied due to their relevance in automobile emission control and for the fundamental understanding of CeO 2 -based catalysts. Though CeO 2 -supported Pt nanoparticles are often more active than their single-atom counterparts, the former could easily redisperse to Pt single atom under oxidizing diesel conditions. Therefore, to maximize the reactivity of every Pt atom, it is important to fully understand the reaction mechanism of CeO 2 -supported Pt single atoms. Here, we report a CO oxidation study on a Pt/CeO 2 single-atom catalyst, where we can account for all of the neighbors using in situ and operando spectroscopy techniques and microcalorimetric measurements. Coupled with density functional theory calculations, we present a comprehensive picture of the dynamics of the surface species, the role of surface intermediates, and explain the observed reaction kinetics. We started with a catalyst containing exclusively single atoms and used in situ/operando spectroscopy to provide evidence for their stability during the reaction and to identify the Pt 1 complexes before and during the reaction and their binding to CO. The results reveal that in the precatalyst, Pt is present as Pt(O) 4 on the CeO 2 (111) step edge sites, but during CO oxidation, we find that two Pt 1 complexes coexist, representing two states of the same active site in the reaction cycle. The dominant state/complex remains Pt(O) 4 , which adsorbs CO very weakly as shown by CO microcalorimetry. The second, minority state/complex, Pt(CO)(O) 3 is generated through the reaction of Pt(O) 4 with CO, and CO is bound strongly to Pt 1 . Labile oxygen adatoms from the CeO 2 surface play a major role in the regeneration of Pt(O) 4 either directly from Pt(O) 3 or by reaction with the strongly adsorbed CO in Pt(CO)(O) 3 . We show that the formation of an oxygen vacancy and generation of a labile O* are not barrierless, which explains the long lifetime of Pt(CO)(O) 3 and its detectability despite being a minority complex. The results help to develop a comprehensive view of the dynamic evolution of Pt 1 complexes along the reaction cycle and provide mechanistic insights to guide the design of Pt-based single-atom catalysts.

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

Materials Data on GePt3 by Materials Project

Pt3Ge crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a distorted water-like geometry to four equivalent Pt+0.67- and two equivalent Ge2+ atoms. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Ge bond lengths are 2.54 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to eight Pt+0.67- and four equivalent Ge2+ atoms to form a mixture of distorted corner and face-sharing PtGe4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. All Pt–Ge bond lengths are 2.80 Å. In the third Pt+0.67- site, Pt+0.67- is bonded in a distorted water-like geometry to four equivalent Pt+0.67- and two equivalent Ge2+ atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) Pt–Ge bond lengths. Ge2+ is bonded in a 12-coordinate geometry to eight Pt+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGePt by Materials Project

SmPtGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are a spread of Sm–Pt bond distances ranging from 2.99–3.21 Å. There are a spread of Sm–Ge bond distances ranging from 3.09–3.27 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are two shorter (3.12 Å) and four longer (3.17 Å) Sm–Pt bond lengths. All Sm–Ge bond lengths are 3.23 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are four shorter (3.26 Å) and two longer (3.27 Å) Sm–Pt bond lengths. There are four shorter (3.06 Å) and two longer (3.12 Å) Sm–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to six Sm, one Pt, and three Ge atoms. The Pt–Pt bond length is 3.14 Å. There are two shorter (2.58 Å) and one longer (2.60 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to six Sm and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.59–2.88 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sm and four Pt atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three Pt, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGePt by Materials Project

PrPtGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.03–3.25 Å. There are a spread of Pr–Ge bond distances ranging from 3.13–3.32 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are two shorter (3.17 Å) and four longer (3.21 Å) Pr–Pt bond lengths. There are two shorter (3.25 Å) and four longer (3.29 Å) Pr–Ge bond lengths. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are four shorter (3.31 Å) and two longer (3.32 Å) Pr–Pt bond lengths. There are four shorter (3.10 Å) and two longer (3.17 Å) Pr–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to six Pr, one Pt, and three Ge atoms. The Pt–Pt bond length is 3.21 Å. There are two shorter (2.60 Å) and one longer (2.63 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to six Pr and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.61–2.94 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Pr and four Pt atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Pr, three Pt, and one Ge atom. The Ge–Ge bond length is 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaPt3 by Materials Project

Pt3Ga crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three 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, faces with four equivalent GaPt12 cuboctahedra, and faces with six equivalent PtGa4Pt8 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.81 Å) Pt–Pt bond lengths. All Pt–Ga bond lengths are 2.77 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a 12-coordinate geometry to eight Pt+0.67- and four equivalent Ga2+ atoms. All Pt–Pt bond lengths are 2.79 Å. There are two shorter (2.64 Å) and two longer (2.91 Å) Pt–Ga bond lengths. In the third 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 (2.62 Å) and two longer (3.04 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 CeGePt by Materials Project

CePtGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are a spread of Ce–Pt bond distances ranging from 3.01–3.26 Å. There are a spread of Ce–Ge bond distances ranging from 3.12–3.30 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are two shorter (3.13 Å) and four longer (3.22 Å) Ce–Pt bond lengths. There are two shorter (3.26 Å) and four longer (3.27 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are four shorter (3.26 Å) and two longer (3.32 Å) Ce–Pt bond lengths. There are four shorter (3.10 Å) and two longer (3.14 Å) Ce–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to six Ce, one Pt, and three Ge atoms. The Pt–Pt bond length is 3.20 Å. There are two shorter (2.60 Å) and one longer (2.63 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to six Ce and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.62–2.95 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ce, three Pt, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ce and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSiPt by Materials Project

CePtSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ce is bonded to six Pt and six equivalent Si atoms to form a mixture of face and edge-sharing CeSi6Pt6 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.19 Å) Ce–Pt bond lengths. There are four shorter (3.17 Å) and two longer (3.23 Å) Ce–Si bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the third Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (3.18 Å) and four longer (3.19 Å) Pt–Ce bond lengths. There are two shorter (2.41 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the fourth Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (3.18 Å) and four longer (3.19 Å) Pt–Ce bond lengths. There are two shorter (2.41 Å) and one longer (2.44 Å) Pt–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Ce and three Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(Pt3O4)4 by Materials Project

Ni(Pt3O4)4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Pt+2.50+ sites. In the first Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. In the third Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.04 Å) Pt–O bond lengths. In the fourth Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. In the fifth Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.00 Å. Ni2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ni–O bond lengths are 2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+2.50+ and one Ni2+ atom to form a mixture of corner and edge-sharing ONiPt3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Pt+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Si11Pt23 by Materials Project

Sm3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent Pt+1.83- atoms to form distorted corner-sharing SmPt8 cuboctahedra. All Sm–Pt bond lengths are 3.16 Å. There are four inequivalent Pt+1.83- sites. In the first Pt+1.83- site, Pt+1.83- is bonded in a distorted square co-planar geometry to four equivalent Si+3.27+ atoms. All Pt–Si bond lengths are 2.58 Å. In the second Pt+1.83- site, Pt+1.83- is bonded in a 5-coordinate geometry to two equivalent Sm2+ and three Si+3.27+ atoms. There are a spread of Pt–Si bond distances ranging from 2.44–2.47 Å. In the third Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of corner and edge-sharing PtSi4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of distorted corner and edge-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.52 Å. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt+1.83- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Si11Pt23 by Materials Project

Er3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er3+ is bonded to eight equivalent Pt+1.26- atoms to form distorted corner-sharing ErPt8 cuboctahedra. All Er–Pt bond lengths are 3.16 Å. There are four inequivalent Pt+1.26- sites. In the first Pt+1.26- site, Pt+1.26- is bonded in a distorted square co-planar geometry to four equivalent Si+1.82+ atoms. All Pt–Si bond lengths are 2.58 Å. In the second Pt+1.26- site, Pt+1.26- is bonded in a 3-coordinate geometry to two equivalent Er3+ and three Si+1.82+ atoms. There are one shorter (2.43 Å) and two longer (2.46 Å) Pt–Si bond lengths. In the third Pt+1.26- site, Pt+1.26- is bonded to four Si+1.82+ atoms to form a mixture of corner and edge-sharing PtSi4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.26- site, Pt+1.26- is bonded to four Si+1.82+ atoms to form a mixture of distorted corner and edge-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.52 Å. There are three inequivalent Si+1.82+ sites. In the first Si+1.82+ site, Si+1.82+ is bonded in a 7-coordinate geometry to seven Pt+1.26- atoms. In the second Si+1.82+ site, Si+1.82+ is bonded in a body-centered cubic geometry to eight Pt+1.26- atoms. In the third Si+1.82+ site, Si+1.82+ is bonded in a 7-coordinate geometry to seven Pt+1.26- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Si11Pt23 by Materials Project

Ho3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho3+ is bonded to eight equivalent Pt+1.26- atoms to form distorted corner-sharing HoPt8 cuboctahedra. All Ho–Pt bond lengths are 3.16 Å. There are four inequivalent Pt+1.26- sites. In the first Pt+1.26- site, Pt+1.26- is bonded in a distorted square co-planar geometry to four equivalent Si+1.82+ atoms. All Pt–Si bond lengths are 2.58 Å. In the second Pt+1.26- site, Pt+1.26- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and three Si+1.82+ atoms. There are a spread of Pt–Si bond distances ranging from 2.43–2.46 Å. In the third Pt+1.26- site, Pt+1.26- is bonded to four Si+1.82+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.26- site, Pt+1.26- is bonded to four Si+1.82+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.51 Å. There are three inequivalent Si+1.82+ sites. In the first Si+1.82+ site, Si+1.82+ is bonded in a 7-coordinate geometry to seven Pt+1.26- atoms. In the second Si+1.82+ site, Si+1.82+ is bonded in a body-centered cubic geometry to eight Pt+1.26- atoms. In the third Si+1.82+ site, Si+1.82+ is bonded in a 7-coordinate geometry to seven Pt+1.26- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Si11Pt23 by Materials Project

Tm3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm3+ is bonded to eight equivalent Pt+1.26- atoms to form distorted corner-sharing TmPt8 cuboctahedra. All Tm–Pt bond lengths are 3.16 Å. There are four inequivalent Pt+1.26- sites. In the first Pt+1.26- site, Pt+1.26- is bonded in a distorted square co-planar geometry to four equivalent Si+1.82+ atoms. All Pt–Si bond lengths are 2.58 Å. In the second Pt+1.26- site, Pt+1.26- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and three Si+1.82+ atoms. There are a spread of Pt–Si bond distances ranging from 2.43–2.46 Å. In the third Pt+1.26- site, Pt+1.26- is bonded to four Si+1.82+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.26- site, Pt+1.26- is bonded to four Si+1.82+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.51 Å. There are three inequivalent Si+1.82+ sites. In the first Si+1.82+ site, Si+1.82+ is bonded in a 7-coordinate geometry to seven Pt+1.26- atoms. In the second Si+1.82+ site, Si+1.82+ is bonded in a body-centered cubic geometry to eight Pt+1.26- atoms. In the third Si+1.82+ site, Si+1.82+ is bonded in a 7-coordinate geometry to seven Pt+1.26- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Si11Pt23 by Materials Project

Nd3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd2+ is bonded to eight equivalent Pt+1.83- atoms to form distorted corner-sharing NdPt8 cuboctahedra. All Nd–Pt bond lengths are 3.17 Å. There are four inequivalent Pt+1.83- sites. In the first Pt+1.83- site, Pt+1.83- is bonded in a distorted square co-planar geometry to four equivalent Si+3.27+ atoms. All Pt–Si bond lengths are 2.59 Å. In the second Pt+1.83- site, Pt+1.83- is bonded in a 5-coordinate geometry to two equivalent Nd2+ and three Si+3.27+ atoms. There are a spread of Pt–Si bond distances ranging from 2.44–2.47 Å. In the third Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.51 Å) and three longer (2.52 Å) Pt–Si bond lengths. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt+1.83- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga5Pt by Materials Project

Ga5Pt crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.56–2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.57–2.77 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted single-bond geometry to one Pt and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.93 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Pt and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.52–2.92 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to one Pt and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.87 Å. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Pt and five Ga atoms. There are one shorter (2.54 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pt and five Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to one Pt and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.93 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to one Pt and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.93 Å. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to three Pt and one Ga atom. In the ninth Ga site, Ga is bonded in a distorted trigonal non-coplanar geometry to three Pt and two Ga atoms. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two Pt and two Ga atoms. In the eleventh Ga site, Ga is bonded in a 2-coordinate geometry to two Pt and two Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPt3 by Materials Project

Pt3Al crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Pt and four equivalent Al atoms. All Pt–Pt bond lengths are 2.74 Å. There are two shorter (2.62 Å) and two longer (2.83 Å) Pt–Al bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to ten Pt and four equivalent Al atoms. There are a spread of Pt–Pt bond distances ranging from 2.74–2.89 Å. All Pt–Al bond lengths are 3.29 Å. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four equivalent Pt and four equivalent Al atoms. There are two shorter (2.54 Å) and two longer (2.97 Å) Pt–Al bond lengths. Al is bonded in a 8-coordinate geometry to twelve Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Si11Pt23 by Materials Project

Yb3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent Pt+1.83- atoms to form distorted corner-sharing YbPt8 cuboctahedra. All Yb–Pt bond lengths are 3.16 Å. There are four inequivalent Pt+1.83- sites. In the first Pt+1.83- site, Pt+1.83- is bonded in a distorted square co-planar geometry to four equivalent Si+3.27+ atoms. All Pt–Si bond lengths are 2.59 Å. In the second Pt+1.83- site, Pt+1.83- is bonded in a 5-coordinate geometry to two equivalent Yb2+ and three Si+3.27+ atoms. There are a spread of Pt–Si bond distances ranging from 2.43–2.47 Å. In the third Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.52 Å. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt+1.83- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms.

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