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DOE OSTI2020

Materials Data on La(GePt)2 by Materials Project

LaPt2Ge2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of La–Pt bond distances ranging from 3.34–3.42 Å. There are a spread of La–Ge bond distances ranging from 3.32–3.43 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.58 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.55 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Pt atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPt3 by Materials Project

Pt3V is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V2+ is bonded to twelve Pt+0.67- atoms to form VPt12 cuboctahedra that share corners with four equivalent VPt12 cuboctahedra, corners with eight equivalent PtV4Pt8 cuboctahedra, edges with eight equivalent VPt12 cuboctahedra, edges with sixteen equivalent PtV4Pt8 cuboctahedra, faces with four equivalent VPt12 cuboctahedra, and faces with fourteen PtV4Pt8 cuboctahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) V–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 equivalent V2+ and eight Pt+0.67- atoms to form distorted PtV4Pt8 cuboctahedra that share corners with twelve equivalent PtV4Pt8 cuboctahedra, edges with eight equivalent VPt12 cuboctahedra, edges with sixteen PtV4Pt8 cuboctahedra, faces with four equivalent VPt12 cuboctahedra, and faces with fourteen PtV4Pt8 cuboctahedra. There are four shorter (2.75 Å) and four longer (2.78 Å) Pt–Pt bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded to four equivalent V2+ and eight equivalent Pt+0.67- atoms to form distorted PtV4Pt8 cuboctahedra that share corners with four equivalent PtV4Pt8 cuboctahedra, corners with eight equivalent VPt12 cuboctahedra, edges with twenty-four PtV4Pt8 cuboctahedra, faces with six equivalent VPt12 cuboctahedra, and faces with twelve PtV4Pt8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPt7 by Materials Project

LiPt7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent Pt+0.14- atoms to form LiPt12 cuboctahedra that share corners with twelve equivalent LiPt12 cuboctahedra and faces with six equivalent PtPt12 cuboctahedra. All Li–Pt bond lengths are 2.78 Å. There are two inequivalent Pt+0.14- sites. In the first Pt+0.14- site, Pt+0.14- is bonded to twelve equivalent Pt+0.14- atoms to form PtPt12 cuboctahedra that share corners with twelve equivalent PtPt12 cuboctahedra and faces with six equivalent LiPt12 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å. In the second Pt+0.14- site, Pt+0.14- is bonded in a distorted linear geometry to two equivalent Li1+ and two equivalent Pt+0.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPt3 by Materials Project

TaPt3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with two equivalent TaPt12 cuboctahedra, corners with eight equivalent PtTa4Pt8 cuboctahedra, edges with six equivalent TaPt12 cuboctahedra, edges with twelve equivalent PtTa4Pt8 cuboctahedra, faces with six equivalent TaPt12 cuboctahedra, and faces with eight equivalent PtTa4Pt8 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.79–2.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Ta and eight Pt atoms to form distorted PtTa4Pt8 cuboctahedra that share corners with four equivalent TaPt12 cuboctahedra, corners with ten equivalent PtTa4Pt8 cuboctahedra, edges with six equivalent TaPt12 cuboctahedra, edges with six equivalent PtTa4Pt8 cuboctahedra, faces with four equivalent TaPt12 cuboctahedra, and faces with twelve equivalent PtTa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–2.87 Å. In the second Pt site, Pt is bonded in a distorted see-saw-like geometry to four equivalent Ta and eight equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(GaPt)2 by Materials Project

Ba(PtGa)2 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to eight Pt and nine Ga atoms. There are a spread of Ba–Pt bond distances ranging from 3.32–4.01 Å. There are a spread of Ba–Ga bond distances ranging from 3.44–3.89 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Ba and four Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.47–2.56 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to four equivalent Ba and four Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.49–2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Ba and four Pt atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to five equivalent Ba and four 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 SrPt5 by Materials Project

SrPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to eighteen Pt+0.40- atoms. There are six shorter (3.18 Å) and twelve longer (3.52 Å) Sr–Pt bond lengths. There are two inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded to four equivalent Sr2+ and eight Pt+0.40- atoms to form a mixture of edge, corner, and face-sharing PtSr4Pt8 cuboctahedra. There are four shorter (2.71 Å) and four longer (2.75 Å) Pt–Pt bond lengths. In the second Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to three equivalent Sr2+ and six equivalent Pt+0.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(GePt)2 by Materials Project

LaPt2Ge2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of La–Pt bond distances ranging from 3.24–3.55 Å. There are a spread of La–Ge bond distances ranging from 3.24–3.60 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.61 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Pt atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(GePt)2 by Materials Project

Eu(PtGe)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to nine Pt and nine Ge atoms. There are a spread of Eu–Pt bond distances ranging from 3.33–3.81 Å. There are a spread of Eu–Ge bond distances ranging from 3.35–3.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.62–2.73 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to five equivalent Eu and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.66–2.69 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Eu and four equivalent Pt atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five equivalent Eu and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(SiPt)2 by Materials Project

GdPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to eight Pt and eight Si atoms. There are four shorter (3.21 Å) and four longer (3.30 Å) Gd–Pt bond lengths. There are four shorter (3.21 Å) and four longer (3.23 Å) Gd–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Gd and five Si atoms. There are one shorter (2.41 Å) and four longer (2.44 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded to four equivalent Gd and four equivalent Si atoms to form a mixture of distorted face and edge-sharing PtGd4Si4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Gd and five Pt atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Gd and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SnPt)2 by Materials Project

CePt2Sn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pt and eight Sn atoms. There are a spread of Ce–Pt bond distances ranging from 3.47–3.52 Å. There are a spread of Ce–Sn bond distances ranging from 3.46–3.59 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.68 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.59 Å) and four longer (2.69 Å) Pt–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Pt atoms. In the second Sn site, Sn is bonded to four equivalent Ce and four equivalent Pt atoms to form a mixture of distorted face and edge-sharing SnCe4Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PaPt3 by Materials Project

PaPt3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve Pt atoms to form PaPt12 cuboctahedra that share corners with six equivalent PaPt12 cuboctahedra, corners with twelve equivalent PtPa4Pt8 cuboctahedra, edges with eighteen PtPa4Pt8 cuboctahedra, faces with eight equivalent PaPt12 cuboctahedra, and faces with twelve PtPa4Pt8 cuboctahedra. There are six shorter (2.89 Å) and six longer (3.05 Å) Pa–Pt bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Pa and eight Pt atoms to form distorted PtPa4Pt8 cuboctahedra that share corners with four equivalent PaPt12 cuboctahedra, corners with fourteen PtPa4Pt8 cuboctahedra, edges with six equivalent PaPt12 cuboctahedra, edges with twelve PtPa4Pt8 cuboctahedra, faces with four equivalent PaPt12 cuboctahedra, and faces with sixteen PtPa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.86–3.03 Å. In the second Pt site, Pt is bonded to four equivalent Pa and eight equivalent Pt atoms to form distorted PtPa4Pt8 cuboctahedra that share corners with four equivalent PaPt12 cuboctahedra, corners with fourteen PtPa4Pt8 cuboctahedra, edges with six equivalent PaPt12 cuboctahedra, edges with twelve equivalent PtPa4Pt8 cuboctahedra, faces with four equivalent PaPt12 cuboctahedra, and faces with sixteen PtPa4Pt8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt3Rh by Materials Project

Pt3Rh is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rh is bonded to twelve Pt atoms to form RhPt12 cuboctahedra that share corners with four equivalent RhPt12 cuboctahedra, corners with eight equivalent PtPt8Rh4 cuboctahedra, edges with eight equivalent RhPt12 cuboctahedra, edges with sixteen equivalent PtPt8Rh4 cuboctahedra, faces with four equivalent RhPt12 cuboctahedra, and faces with fourteen PtPt8Rh4 cuboctahedra. All Rh–Pt bond lengths are 2.79 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Rh and eight Pt atoms to form PtPt8Rh4 cuboctahedra that share corners with twelve equivalent PtPt8Rh4 cuboctahedra, edges with eight equivalent RhPt12 cuboctahedra, edges with sixteen PtPt8Rh4 cuboctahedra, faces with four equivalent RhPt12 cuboctahedra, and faces with fourteen PtPt8Rh4 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. In the second Pt site, Pt is bonded to four equivalent Rh and eight equivalent Pt atoms to form PtPt8Rh4 cuboctahedra that share corners with four equivalent PtPt8Rh4 cuboctahedra, corners with eight equivalent RhPt12 cuboctahedra, edges with twenty-four PtPt8Rh4 cuboctahedra, faces with six equivalent RhPt12 cuboctahedra, and faces with twelve PtPt8Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Al16Pt7 by Materials Project

Ti6Pt7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Pt, and eight Al atoms. All Ti–Ti bond lengths are 2.99 Å. All Ti–Pt bond lengths are 3.20 Å. There are four shorter (2.77 Å) and four longer (3.28 Å) Ti–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are four shorter (2.50 Å) and four longer (2.69 Å) Pt–Al bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Ti and four Pt atoms to form a mixture of distorted face, edge, and corner-sharing AlTi3Pt4 tetrahedra. In the second Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Ti and three equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(SiPt)2 by Materials Project

Dy(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight Pt and eight Si atoms. There are four shorter (3.20 Å) and four longer (3.27 Å) Dy–Pt bond lengths. There are four shorter (3.19 Å) and four longer (3.21 Å) Dy–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Dy and four equivalent Si atoms to form distorted PtDy4Si4 tetrahedra that share corners with twelve equivalent SiDy4Pt4 tetrahedra, edges with two equivalent SiDy4Pt4 tetrahedra, edges with four equivalent PtDy4Si4 tetrahedra, and faces with four equivalent PtDy4Si4 tetrahedra. All Pt–Si bond lengths are 2.48 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Dy and five Si atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Dy and four equivalent Pt atoms to form distorted SiDy4Pt4 tetrahedra that share corners with twelve equivalent PtDy4Si4 tetrahedra, edges with two equivalent PtDy4Si4 tetrahedra, edges with four equivalent SiDy4Pt4 tetrahedra, and faces with four equivalent SiDy4Pt4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al16Pt7 by Materials Project

Zr6Pt7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Zr, four equivalent Pt, and eight Al atoms. All Zr–Zr bond lengths are 3.27 Å. All Zr–Pt bond lengths are 3.21 Å. There are four shorter (2.92 Å) and four longer (3.21 Å) Zr–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Zr and eight Al atoms to form distorted PtZr4Al8 cuboctahedra that share corners with four equivalent PtZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Pt4 tetrahedra, edges with four equivalent AlZr3Pt4 tetrahedra, and faces with eight equivalent PtZr4Al8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.73 Å) Pt–Al bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Pt atoms. In the second Al site, Al is bonded to three equivalent Zr and four Pt atoms to form distorted AlZr3Pt4 tetrahedra that share corners with six equivalent PtZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Pt4 tetrahedra, edges with three equivalent PtZr4Al8 cuboctahedra, edges with three equivalent AlZr3Pt4 tetrahedra, and faces with three equivalent AlZr3Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2(SbPt)3 by Materials Project

Sr2(PtSb)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sr2(PtSb)3 ribbon oriented in the (0, 0, 1) direction. Sr2+ is bonded in a linear geometry to one Pt+0.67- and one Sb+0.67- atom. The Sr–Pt bond length is 2.70 Å. The Sr–Sb bond length is 3.19 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a linear geometry to one Sr2+ and one Sb+0.67- atom. The Pt–Sb bond length is 2.51 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a linear geometry to two equivalent Sb+0.67- atoms. Both Pt–Sb bond lengths are 2.42 Å. There are two inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a linear geometry to one Sr2+ and one Pt+0.67- atom. In the second Sb+0.67- site, Sb+0.67- is bonded in a linear geometry to two equivalent Pt+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Al16Pt7 by Materials Project

Hf6Pt7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Pt, and eight Al atoms. All Hf–Hf bond lengths are 3.18 Å. All Hf–Pt bond lengths are 3.22 Å. There are four shorter (2.90 Å) and four longer (3.24 Å) Hf–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Hf and eight Al atoms to form distorted PtHf4Al8 cuboctahedra that share corners with four equivalent PtHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Pt4 tetrahedra, edges with four equivalent AlHf3Pt4 tetrahedra, and faces with eight equivalent PtHf4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Pt–Al bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Pt atoms. In the second Al site, Al is bonded to three equivalent Hf and four Pt atoms to form distorted AlHf3Pt4 tetrahedra that share corners with six equivalent PtHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Pt4 tetrahedra, edges with three equivalent PtHf4Al8 cuboctahedra, edges with three equivalent AlHf3Pt4 tetrahedra, and faces with three equivalent AlHf3Pt4 tetrahedra.

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