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DOE OSTI2020

Materials Data on AlPt3 by Materials Project

Pt3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt is bonded to eight equivalent Pt and four equivalent Al atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with twelve equivalent PtAl4Pt8 cuboctahedra, edges with eight equivalent AlPt12 cuboctahedra, edges with sixteen equivalent PtAl4Pt8 cuboctahedra, faces with four equivalent AlPt12 cuboctahedra, and faces with fourteen equivalent PtAl4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å. All Pt–Al bond lengths are 2.77 Å. Al is bonded to twelve equivalent Pt atoms to form AlPt12 cuboctahedra that share corners with twelve equivalent AlPt12 cuboctahedra, edges with twenty-four equivalent PtAl4Pt8 cuboctahedra, faces with six equivalent AlPt12 cuboctahedra, and faces with twelve equivalent PtAl4Pt8 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlPt by Materials Project

PtAl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.68 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlPt by Materials Project

PtAl is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt is bonded in a 7-coordinate geometry to seven equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.62–2.65 Å. Al is bonded in a 7-coordinate geometry to seven equivalent Pt atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al3Pt2 by Materials Project

Al3Pt2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.72 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six equivalent Pt atoms. In the second Al site, Al is bonded in a 5-coordinate geometry to five equivalent Pt 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 Al2Pt by Materials Project

PtAl2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.58 Å. Al is bonded to four equivalent Pt atoms to form a mixture of corner and edge-sharing AlPt4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlPt2 by Materials Project

AlPt2 is Cotunnite structured and crystallizes in the orthorhombic Pnma 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 five equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.59–2.91 Å. In the second Pt site, Pt is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.93 Å. Al is bonded in a 10-coordinate geometry to ten Pt atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlPt2 by Materials Project

AlPt2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.60–2.89 Å. In the second Pt site, Pt is bonded in a distorted square co-planar geometry to four Al atoms. There are two shorter (2.71 Å) and two longer (2.74 Å) Pt–Al bond lengths. In the third Pt site, Pt is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Pt–Al bond distances ranging from 2.62–2.87 Å. In the fourth Pt site, Pt is bonded in a 12-coordinate geometry to six Al atoms. There are four shorter (2.70 Å) and two longer (2.76 Å) Pt–Al bond lengths. In the fifth 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 2.54–2.99 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to twelve Pt atoms to form a mixture of corner and face-sharing AlPt12 cuboctahedra. In the second Al site, Al is bonded in a 10-coordinate geometry to ten Pt atoms. In the third Al site, Al is bonded in a distorted body-centered cubic geometry to eight Pt atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al3Pt2 by Materials Project

Al3Pt2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.83 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.75 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to five Pt and three equivalent Al atoms. All Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to six equivalent Pt atoms. In the third Al site, Al is bonded in a distorted body-centered cubic geometry to six equivalent Pt and two equivalent Al atoms. Both Al–Al bond lengths are 2.52 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to three equivalent Pt and four Al 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 distorted rectangular see-saw-like geometry to four equivalent Pt and four equivalent Al atoms. All Pt–Pt bond lengths are 2.81 Å. All Pt–Al bond lengths are 2.76 Å. In the second Pt site, Pt is bonded in a water-like geometry to four equivalent Al atoms. There are two shorter (2.56 Å) and two longer (3.13 Å) Pt–Al bond lengths. In the third Pt site, Pt is bonded in a 2-coordinate geometry to eight Pt and four equivalent Al atoms. All Pt–Pt bond lengths are 2.78 Å. There are two shorter (2.59 Å) and two longer (2.90 Å) Pt–Al bond lengths. Al is bonded in a 12-coordinate geometry to twelve Pt atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al3Pt by Materials Project

Al3Pt is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pt is bonded to twelve Al atoms to form PtAl12 cuboctahedra that share corners with four equivalent PtAl12 cuboctahedra, corners with eight equivalent AlAl8Pt4 cuboctahedra, edges with eight equivalent PtAl12 cuboctahedra, edges with sixteen equivalent AlAl8Pt4 cuboctahedra, faces with four equivalent PtAl12 cuboctahedra, and faces with fourteen AlAl8Pt4 cuboctahedra. All Pt–Al bond lengths are 2.79 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pt and eight Al atoms to form distorted AlAl8Pt4 cuboctahedra that share corners with twelve equivalent AlAl8Pt4 cuboctahedra, edges with eight equivalent PtAl12 cuboctahedra, edges with sixteen AlAl8Pt4 cuboctahedra, faces with four equivalent PtAl12 cuboctahedra, and faces with fourteen AlAl8Pt4 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the second Al site, Al is bonded to four equivalent Pt and eight equivalent Al atoms to form distorted AlAl8Pt4 cuboctahedra that share corners with four equivalent AlAl8Pt4 cuboctahedra, corners with eight equivalent PtAl12 cuboctahedra, edges with twenty-four AlAl8Pt4 cuboctahedra, faces with six equivalent PtAl12 cuboctahedra, and faces with twelve AlAl8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗