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DOE OSTI2020

Materials Data on Tb6In23Pt12 by Materials Project

Tb6Pt12In23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to four Pt and eleven In atoms. There are two shorter (3.07 Å) and two longer (3.39 Å) Tb–Pt bond lengths. There are a spread of Tb–In bond distances ranging from 3.24–3.66 Å. In the second Tb site, Tb is bonded in a 1-coordinate geometry to five Pt and ten In atoms. There are a spread of Tb–Pt bond distances ranging from 2.88–3.33 Å. There are a spread of Tb–In bond distances ranging from 3.23–3.60 Å. In the third Tb site, Tb is bonded in a 10-coordinate geometry to four Pt and ten In atoms. There are two shorter (3.22 Å) and two longer (3.37 Å) Tb–Pt bond lengths. There are a spread of Tb–In bond distances ranging from 3.24–3.48 Å. There are six 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 2.73–3.01 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.75–2.83 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.89 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Tb and eight In atoms. There are a spread of Pt–In bond distances ranging from 2.77–3.21 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.73–2.91 Å. In the sixth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Tb and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.78–2.89 Å. There are twelve inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to three Tb and four Pt atoms. In the second In site, In is bonded in a 3-coordinate geometry to one Tb and four Pt atoms. In the third In site, In is bonded in a 5-coordinate geometry to two Tb, five Pt, and two equivalent In atoms. Both In–In bond lengths are 3.28 Å. In the fourth In site, In is bonded in a 3-coordinate geometry to three Tb, three Pt, and one In atom. The In–In bond length is 3.03 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to three Tb and three Pt atoms. In the sixth In site, In is bonded in a 3-coordinate geometry to three equivalent Tb and three equivalent Pt atoms. In the seventh In site, In is bonded in a 4-coordinate geometry to three Tb and four Pt atoms. In the eighth In site, In is bonded in a 4-coordinate geometry to one Tb and four Pt atoms. In the ninth In site, In is bonded in a 3-coordinate geometry to four Tb and three Pt atoms. In the tenth In site, In is bonded in a 4-coordinate geometry to three Tb and four Pt atoms. In the eleventh In site, In is bonded in a distorted linear geometry to four equivalent Tb and two equivalent Pt atoms. In the twelfth In site, In is bonded in a 12-coordinate geometry to three equivalent Tb, four Pt, and five In atoms. Both In–In bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3GePt8 by Materials Project

Pt8Ga3Ge crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Pt+1.50- sites. In the first Pt+1.50- site, Pt+1.50- is bonded in a 4-coordinate geometry to three Ga+2.67+ and two equivalent Ge4+ atoms. There are one shorter (2.62 Å) and two longer (2.66 Å) Pt–Ga bond lengths. There are one shorter (2.53 Å) and one longer (3.08 Å) Pt–Ge bond lengths. In the second Pt+1.50- site, Pt+1.50- is bonded in a 4-coordinate geometry to four Ga+2.67+ and one Ge4+ atom. There are a spread of Pt–Ga bond distances ranging from 2.57–3.03 Å. The Pt–Ge bond length is 2.59 Å. In the third Pt+1.50- site, Pt+1.50- is bonded in a 4-coordinate geometry to three Ga+2.67+ and two equivalent Ge4+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.56–3.06 Å. Both Pt–Ge bond lengths are 2.62 Å. In the fourth Pt+1.50- site, Pt+1.50- is bonded in a 4-coordinate geometry to five Ga+2.67+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.57–3.04 Å. In the fifth Pt+1.50- site, Pt+1.50- is bonded in a 5-coordinate geometry to five Ga+2.67+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.92 Å. In the sixth Pt+1.50- site, Pt+1.50- is bonded in a 3-coordinate geometry to four Ga+2.67+ and one Ge4+ atom. There are two shorter (2.60 Å) and two longer (2.95 Å) Pt–Ga bond lengths. The Pt–Ge bond length is 2.59 Å. In the seventh Pt+1.50- site, Pt+1.50- is bonded in a 3-coordinate geometry to three Ga+2.67+ and two equivalent Ge4+ atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Pt–Ga bond lengths. Both Pt–Ge bond lengths are 2.97 Å. In the eighth Pt+1.50- site, Pt+1.50- is bonded in a 3-coordinate geometry to three Ga+2.67+ and two equivalent Ge4+ atoms. There are one shorter (2.61 Å) and two longer (2.98 Å) Pt–Ga bond lengths. Both Pt–Ge bond lengths are 2.58 Å. There are three inequivalent Ga+2.67+ sites. In the first Ga+2.67+ site, Ga+2.67+ is bonded in a 10-coordinate geometry to ten Pt+1.50- atoms. In the second Ga+2.67+ site, Ga+2.67+ is bonded in a 10-coordinate geometry to ten Pt+1.50- atoms. In the third Ga+2.67+ site, Ga+2.67+ is bonded in a 10-coordinate geometry to ten Pt+1.50- atoms. Ge4+ is bonded in a 10-coordinate geometry to ten Pt+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPt4 by Materials Project

Pt4Ag crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Pt+0.25- sites. In the first Pt+0.25- site, Pt+0.25- is bonded to nine Pt+0.25- and three equivalent Ag1+ atoms to form PtAg3Pt9 cuboctahedra that share corners with twelve PtAg3Pt9 cuboctahedra, edges with six equivalent AgAg6Pt6 cuboctahedra, edges with eighteen PtAg3Pt9 cuboctahedra, faces with six equivalent AgAg6Pt6 cuboctahedra, and faces with twelve PtAg3Pt9 cuboctahedra. There are six shorter (2.81 Å) and three longer (2.83 Å) Pt–Pt bond lengths. All Pt–Ag bond lengths are 2.89 Å. In the second Pt+0.25- site, Pt+0.25- is bonded to twelve Pt+0.25- atoms to form PtPt12 cuboctahedra that share corners with three equivalent AgAg6Pt6 cuboctahedra, corners with nine PtAg3Pt9 cuboctahedra, edges with three equivalent AgAg6Pt6 cuboctahedra, edges with twenty-one PtAg3Pt9 cuboctahedra, and faces with eighteen PtAg3Pt9 cuboctahedra. There are six shorter (2.81 Å) and three longer (2.83 Å) Pt–Pt bond lengths. In the third Pt+0.25- site, Pt+0.25- is bonded to twelve Pt+0.25- atoms to form PtPt12 cuboctahedra that share corners with three equivalent AgAg6Pt6 cuboctahedra, corners with nine PtAg3Pt9 cuboctahedra, edges with three equivalent AgAg6Pt6 cuboctahedra, edges with twenty-one PtAg3Pt9 cuboctahedra, and faces with eighteen PtAg3Pt9 cuboctahedra. There are six shorter (2.81 Å) and three longer (2.83 Å) Pt–Pt bond lengths. In the fourth Pt+0.25- site, Pt+0.25- is bonded to twelve Pt+0.25- atoms to form PtPt12 cuboctahedra that share corners with three equivalent AgAg6Pt6 cuboctahedra, corners with nine PtPt12 cuboctahedra, edges with three equivalent AgAg6Pt6 cuboctahedra, edges with twenty-one PtPt12 cuboctahedra, and faces with eighteen PtPt12 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.83 Å) Pt–Pt bond lengths. In the fifth Pt+0.25- site, Pt+0.25- is bonded to twelve Pt+0.25- atoms to form PtPt12 cuboctahedra that share corners with three equivalent AgAg6Pt6 cuboctahedra, corners with nine PtPt12 cuboctahedra, edges with three equivalent AgAg6Pt6 cuboctahedra, edges with twenty-one PtPt12 cuboctahedra, and faces with eighteen PtPt12 cuboctahedra. There are six shorter (2.81 Å) and three longer (2.83 Å) Pt–Pt bond lengths. In the sixth Pt+0.25- site, Pt+0.25- is bonded to twelve Pt+0.25- atoms to form PtPt12 cuboctahedra that share corners with three equivalent AgAg6Pt6 cuboctahedra, corners with nine PtAg3Pt9 cuboctahedra, edges with three equivalent AgAg6Pt6 cuboctahedra, edges with twenty-one PtPt12 cuboctahedra, and faces with eighteen PtPt12 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.83 Å) Pt–Pt bond lengths. Ag1+ is bonded to six equivalent Pt+0.25- and six equivalent Ag1+ atoms to form AgAg6Pt6 cuboctahedra that share corners with six PtPt12 cuboctahedra, corners with six equivalent AgAg6Pt6 cuboctahedra, edges with six equivalent AgAg6Pt6 cuboctahedra, edges with eighteen PtPt12 cuboctahedra, faces with six equivalent AgAg6Pt6 cuboctahedra, and faces with twelve equivalent PtAg3Pt9 cuboctahedra. All Ag–Ag bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Pt by Materials Project

Gd3Pt is Cementite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Gd sites. In the first Gd site, Gd is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Gd–Pt bond distances ranging from 2.91–3.40 Å. In the second Gd site, Gd is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Gd–Pt bond distances ranging from 2.91–3.42 Å. In the third Gd site, Gd is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Gd–Pt bond distances ranging from 2.91–3.42 Å. In the fourth Gd site, Gd is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Gd–Pt bond distances ranging from 2.90–3.41 Å. In the fifth Gd site, Gd is bonded in a 2-coordinate geometry to two Pt atoms. There are one shorter (2.90 Å) and one longer (2.95 Å) Gd–Pt bond lengths. In the sixth Gd site, Gd is bonded in a 2-coordinate geometry to two Pt atoms. There are one shorter (2.91 Å) and one longer (2.95 Å) Gd–Pt bond lengths. In the seventh Gd site, Gd is bonded in a 2-coordinate geometry to two Pt atoms. There are one shorter (2.91 Å) and one longer (2.95 Å) Gd–Pt bond lengths. In the eighth Gd site, Gd is bonded in a 2-coordinate geometry to two Pt atoms. There are one shorter (2.90 Å) and one longer (2.95 Å) Gd–Pt bond lengths. In the ninth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two Pt atoms. There are one shorter (2.85 Å) and one longer (2.93 Å) Gd–Pt bond lengths. In the tenth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two Pt atoms. There are one shorter (2.85 Å) and one longer (2.94 Å) Gd–Pt bond lengths. In the eleventh Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two Pt atoms. There are one shorter (2.84 Å) and one longer (2.93 Å) Gd–Pt bond lengths. In the twelfth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two Pt atoms. There are one shorter (2.86 Å) and one longer (2.93 Å) Gd–Pt bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to seven Gd atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to seven Gd atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to seven Gd atoms. In the fourth Pt site, Pt is bonded in a 6-coordinate geometry to seven Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4(Al8Pt3)3 by Materials Project

Er4Pt9Al24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Er–Pt bond distances ranging from 3.28–3.54 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.21 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Er–Pt bond distances ranging from 3.28–3.53 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.21 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two Er and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.76 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to four Er and eight Al atoms. There are four shorter (2.58 Å) and four longer (2.62 Å) Pt–Al bond lengths. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four Er and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.55–2.64 Å. In the fourth Pt site, Pt is bonded in a 8-coordinate geometry to two Er and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.52–2.76 Å. In the fifth Pt site, Pt is bonded in a 10-coordinate geometry to two Er and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.76 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two Er and two Pt atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three Er and three Pt atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two Er and two Pt atoms. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Er and three Pt atoms. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two Er and two Pt atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Er and three Pt atoms. In the seventh Al site, Al is bonded to one Er and four Pt atoms to form a mixture of distorted edge and corner-sharing AlErPt4 tetrahedra. In the eighth Al site, Al is bonded to one Er and four Pt atoms to form a mixture of distorted edge and corner-sharing AlErPt4 tetrahedra. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Er and three Pt atoms. In the tenth Al site, Al is bonded in a 3-coordinate geometry to two Er and three Pt atoms. In the eleventh Al site, Al is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing AlPt4 tetrahedra. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to two Er and three Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4(Al8Pt3)3 by Materials Project

Yb4(Pt3Al8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Yb–Pt bond distances ranging from 3.33–3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.07–3.31 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Yb–Pt bond distances ranging from 3.31–3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.08–3.31 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.75 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to two Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.76 Å. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.61 Å. In the fourth Pt site, Pt is bonded in a 8-coordinate geometry to two Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.76 Å. In the fifth Pt site, Pt is bonded in a 8-coordinate geometry to four Yb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.62 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Yb and three Pt atoms. In the second Al site, Al is bonded to four Pt atoms to form distorted AlPt4 tetrahedra that share corners with six AlYbPt4 tetrahedra and edges with three AlPt4 tetrahedra. In the third Al site, Al is bonded to one Yb and four Pt atoms to form a mixture of distorted corner and edge-sharing AlYbPt4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Yb and three Pt atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Yb and three Pt atoms. In the ninth Al site, Al is bonded to one Yb and four Pt atoms to form a mixture of distorted corner and edge-sharing AlYbPt4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Yb and two Pt atoms. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Yb and two Pt atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Yb and two Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Ga19Pt3 by Materials Project

Dy6Pt3Ga19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded to fourteen Ga atoms to form distorted DyGa14 cuboctahedra that share corners with two equivalent GaDy4Ga6Pt2 cuboctahedra, an edgeedge with one GaDy4Ga4Pt4 cuboctahedra, a faceface with one GaDy4Ga6Pt2 cuboctahedra, and faces with two equivalent DyGa14 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.10–3.59 Å. In the second Dy site, Dy is bonded to twelve Ga atoms to form distorted DyGa12 cuboctahedra that share edges with two GaDy4Ga6Pt2 cuboctahedra and faces with two equivalent DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.09–3.26 Å. In the third Dy site, Dy is bonded in a 2-coordinate geometry to two Pt and twelve Ga atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Dy–Pt bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.10–3.37 Å. In the fourth Dy site, Dy is bonded in a 2-coordinate geometry to one Pt and thirteen Ga atoms. The Dy–Pt bond length is 3.03 Å. There are a spread of Dy–Ga bond distances ranging from 3.00–3.49 Å. In the fifth Dy site, Dy is bonded in a 12-coordinate geometry to one Pt and thirteen Ga atoms. The Dy–Pt bond length is 3.03 Å. There are a spread of Dy–Ga bond distances ranging from 3.01–3.50 Å. In the sixth Dy site, Dy is bonded in a 2-coordinate geometry to two Pt and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Dy–Pt bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.09–3.44 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to two Dy and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.56–2.91 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to two Dy and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.53–2.93 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to two Dy and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.53–2.94 Å. There are nineteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.73 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.70 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.85 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.73 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.85 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.71 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.70 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.71 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to four Dy and five Ga atoms. There are one shorter (2.51 Å) and one longer (2.59 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.48 Å. In the eleventh Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.49 Å. In the twelfth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.47 Å. In the thirteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. In the fourteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. In the fifteenth Ga site, Ga is bonded in a 9-coordinate geometry to four Dy and five Ga atoms. The Ga–Ga bond length is 2.58 Å. In the sixteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. In the seventeenth Ga site, Ga is bonded to four Dy, two equivalent Pt, and six Ga atoms to form distorted GaDy4Ga6Pt2 cuboctahedra that share corners with two equivalent DyGa14 cuboctahedra, an edgeedge with one DyGa12 cuboctahedra, a faceface with one DyGa14 cuboctahedra, and faces with two equivalent GaDy4Ga6Pt2 cuboctahedra. Both Ga–Ga bond lengths are 3.01 Å. In the eighteenth Ga site, Ga is bonded to four Dy, four Pt, and four Ga atoms to form GaDy4Ga4Pt4 cuboctahedra that share edges with two DyGa14 cuboctahedra and faces with two equivalent GaDy4Ga4Pt4 cuboctahedra. In the nineteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ge13Pt4 by Materials Project

Sm3Pt4Ge13 crystallizes in the monoclinic Cc 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 four Pt and twelve Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.18–3.25 Å. There are a spread of Sm–Ge bond distances ranging from 3.07–3.53 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.22–3.29 Å. There are a spread of Sm–Ge bond distances ranging from 3.05–3.55 Å. In the third Sm site, Sm is bonded in a 1-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.23–3.27 Å. There are a spread of Sm–Ge bond distances ranging from 3.01–3.57 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.60 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.63 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.61 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.63 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.80–2.95 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two equivalent Pt, and two Ge atoms. There are one shorter (2.55 Å) and one longer (2.70 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to three Sm, two Pt, and three Ge atoms. There are one shorter (2.68 Å) and one longer (2.79 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.78 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sm, two equivalent Pt, and two Ge atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Sm, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Sm, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.71 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.76 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.73 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Sm, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ge13Pt4 by Materials Project

Pr3Pt4Ge13 crystallizes in the monoclinic Cc 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 four Pt and twelve Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.29 Å. There are a spread of Pr–Ge bond distances ranging from 3.11–3.56 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.26–3.29 Å. There are a spread of Pr–Ge bond distances ranging from 3.12–3.56 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to four Pt and twelve Ge atoms. There are two shorter (3.26 Å) and two longer (3.28 Å) Pr–Pt bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.08–3.59 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Pr and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.58–2.60 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Pr and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.65 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Pr and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.63 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Pr and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.57–2.65 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.82–2.92 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two equivalent Pt, and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.73 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and three Ge atoms. There are one shorter (2.73 Å) and one longer (2.89 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.89 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two equivalent Pt, and two Ge atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Pr, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.76 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.86 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.74 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ge13Pt4 by Materials Project

Tm3Pt4Ge13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Tm–Pt bond distances ranging from 3.13–3.21 Å. There are a spread of Tm–Ge bond distances ranging from 3.02–3.54 Å. In the second Tm site, Tm is bonded in a 1-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Tm–Pt bond distances ranging from 3.19–3.28 Å. There are a spread of Tm–Ge bond distances ranging from 2.96–3.53 Å. In the third Tm site, Tm is bonded in a 6-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Tm–Pt bond distances ranging from 3.20–3.26 Å. There are a spread of Tm–Ge bond distances ranging from 2.97–3.54 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.59 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.61 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.60 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Tm and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.60 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.77–2.94 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two equivalent Pt, and two Ge atoms. There are one shorter (2.53 Å) and one longer (2.66 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to three Tm, two Pt, and three Ge atoms. There are one shorter (2.64 Å) and one longer (2.75 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a distorted pentagonal planar geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.72 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two equivalent Pt, and two Ge atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Tm, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Tm, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.65 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.67 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Tm, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ge13Pt4 by Materials Project

Y3Pt4Ge13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are one shorter (3.16 Å) and three longer (3.22 Å) Y–Pt bond lengths. There are a spread of Y–Ge bond distances ranging from 3.06–3.52 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.21–3.29 Å. There are a spread of Y–Ge bond distances ranging from 3.05–3.55 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.21–3.25 Å. There are a spread of Y–Ge bond distances ranging from 3.01–3.59 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.60 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.62 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.61 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.63 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.77–2.86 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two equivalent Pt, and two Ge atoms. There are one shorter (2.55 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and three Ge atoms. There are one shorter (2.68 Å) and one longer (2.80 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.77 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two equivalent Pt, and two Ge atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Y, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Y, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.71 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.72 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaPt2 by Materials Project

GaPt2 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 to four equivalent Pt and six Ga atoms to form distorted PtGa6Pt4 cuboctahedra that share corners with two equivalent PtGa6Pt4 cuboctahedra, corners with four equivalent GaPt12 cuboctahedra, and faces with two equivalent PtGa6Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.83 Å. There are four shorter (2.72 Å) and two longer (2.79 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a 12-coordinate geometry to eight Pt and four Ga atoms. There are four shorter (2.80 Å) and four longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Ga bond distances ranging from 2.63–2.93 Å. In the third Pt site, Pt is bonded in a 12-coordinate geometry to six Pt and six Ga atoms. There are two shorter (2.84 Å) and two longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Ga bond distances ranging from 2.56–3.02 Å. In the fourth Pt site, Pt is bonded in a 12-coordinate geometry to four Pt and five Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.62–2.91 Å. In the fifth Pt site, Pt is bonded in a distorted square co-planar geometry to four Pt and four Ga atoms. There are two shorter (2.70 Å) and two longer (2.75 Å) Pt–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Pt atoms. In the second Ga site, Ga is bonded to twelve Pt atoms to form GaPt12 cuboctahedra that share corners with two equivalent GaPt12 cuboctahedra, corners with four equivalent PtGa6Pt4 cuboctahedra, and faces with two equivalent GaPt12 cuboctahedra. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Sn6Pt5 by Materials Project

Mg4Pt5Sn6 is half-Heusler-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Pt and six Sn atoms. There are three shorter (2.77 Å) and one longer (2.82 Å) Mg–Pt bond lengths. There are three shorter (3.15 Å) and three longer (3.20 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four Pt and six Sn atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. There are one shorter (2.75 Å) and three longer (2.77 Å) Mg–Pt bond lengths. There are three shorter (3.18 Å) and three longer (3.20 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded to four Pt and six Sn atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.78 Å) Mg–Pt bond lengths. There are three shorter (3.20 Å) and three longer (3.21 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded to four Pt and six Sn atoms to form distorted MgSn6Pt4 tetrahedra that share corners with three equivalent MgSn6Pt4 tetrahedra, corners with three equivalent SnPt4 tetrahedra, and faces with nine MgSn6Pt4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.78 Å) Mg–Pt bond lengths. All Mg–Sn bond lengths are 3.16 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.78 Å) Pt–Sn bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to three equivalent Mg and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.74–2.78 Å. In the third Pt site, Pt is bonded in a body-centered cubic geometry to one Mg and seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.87 Å. In the fourth Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.70 Å) and three longer (2.77 Å) Pt–Sn bond lengths. In the fifth Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.76 Å) and three longer (2.77 Å) Pt–Sn bond lengths. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Mg and four Pt atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Mg and four Pt atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the sixth Sn site, Sn is bonded to four Pt atoms to form SnPt4 tetrahedra that share corners with three equivalent MgSn6Pt4 tetrahedra and corners with six equivalent SnPt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Pt4 by Materials Project

Pt4In3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to four Pt2- and six In+2.67+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.90–3.07 Å. There are a spread of Pt–In bond distances ranging from 2.71–2.94 Å. In the second Pt2- site, Pt2- is bonded in a 6-coordinate geometry to four Pt2- and six In+2.67+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.92–2.97 Å. There are a spread of Pt–In bond distances ranging from 2.76–2.88 Å. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to six Pt2- and six In+2.67+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.78–3.06 Å. There are a spread of Pt–In bond distances ranging from 2.77–3.13 Å. In the fourth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to two Pt2- and six In+2.67+ atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Pt–Pt bond lengths. There are a spread of Pt–In bond distances ranging from 2.73–2.92 Å. In the fifth Pt2- site, Pt2- is bonded to six Pt2- and six In+2.67+ atoms to form distorted PtIn6Pt6 cuboctahedra that share edges with two equivalent InPt7 hexagonal pyramids. There are one shorter (2.93 Å) and one longer (2.96 Å) Pt–Pt bond lengths. There are a spread of Pt–In bond distances ranging from 2.86–3.15 Å. In the sixth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to five Pt2- and six In+2.67+ atoms. The Pt–Pt bond length is 3.03 Å. There are a spread of Pt–In bond distances ranging from 2.80–3.00 Å. In the seventh Pt2- site, Pt2- is bonded in a 12-coordinate geometry to five Pt2- and seven In+2.67+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.89–3.11 Å. There are a spread of Pt–In bond distances ranging from 2.74–3.22 Å. In the eighth Pt2- site, Pt2- is bonded in a 12-coordinate geometry to five Pt2- and seven In+2.67+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.85–2.96 Å. There are a spread of Pt–In bond distances ranging from 2.78–3.28 Å. In the ninth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to five Pt2- and six In+2.67+ atoms. There are two shorter (2.93 Å) and one longer (3.00 Å) Pt–Pt bond lengths. There are a spread of Pt–In bond distances ranging from 2.79–3.00 Å. In the tenth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to five Pt2- and six In+2.67+ atoms. There are a spread of Pt–In bond distances ranging from 2.77–2.95 Å. In the eleventh Pt2- site, Pt2- is bonded in a 6-coordinate geometry to five Pt2- and six In+2.67+ atoms. There are a spread of Pt–In bond distances ranging from 2.70–2.93 Å. In the twelfth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to four Pt2- and six In+2.67+ atoms. There are a spread of Pt–In bond distances ranging from 2.71–2.94 Å. There are nine inequivalent In+2.67+ sites. In the first In+2.67+ site, In+2.67+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the second In+2.67+ site, In+2.67+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. In the third In+2.67+ site, In+2.67+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the fourth In+2.67+ site, In+2.67+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the fifth In+2.67+ site, In+2.67+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. In the sixth In+2.67+ site, In+2.67+ is bonded in a 10-coordinate geometry to ten Pt2- atoms. In the seventh In+2.67+ site, In+2.67+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the eighth In+2.67+ site, In+2.67+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the ninth In+2.67+ site, In+2.67+ is bonded to seven Pt2- atoms to form distorted InPt7 hexagonal pyramids that share edges with two equivalent PtIn6Pt6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Sb4Pt7 by Materials Project

Nd3Pt7Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Pt+1.43- atoms to form NdPt6 octahedra that share corners with two equivalent PtNd4Sb2Pt6 cuboctahedra and edges with two equivalent NdPt6 octahedra. There are four shorter (3.29 Å) and two longer (3.33 Å) Nd–Pt bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Pt+1.43- atoms. There are a spread of Nd–Pt bond distances ranging from 2.98–3.22 Å. There are four inequivalent Pt+1.43- sites. In the first Pt+1.43- site, Pt+1.43- is bonded in a 9-coordinate geometry to four Nd3+, one Pt+1.43-, and four Sb+0.25+ atoms. The Pt–Pt bond length is 2.95 Å. There are a spread of Pt–Sb bond distances ranging from 2.61–2.84 Å. In the second Pt+1.43- site, Pt+1.43- is bonded in a 9-coordinate geometry to three Nd3+, three Pt+1.43-, and three equivalent Sb+0.25+ atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Pt–Pt bond lengths. There are two shorter (2.65 Å) and one longer (2.79 Å) Pt–Sb bond lengths. In the third Pt+1.43- site, Pt+1.43- is bonded to four equivalent Nd3+, six Pt+1.43-, and two equivalent Sb+0.25+ atoms to form distorted PtNd4Sb2Pt6 cuboctahedra that share corners with two equivalent NdPt6 octahedra and faces with two equivalent PtNd4Sb2Pt6 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Pt–Pt bond lengths are 2.98 Å. Both Pt–Sb bond lengths are 3.03 Å. In the fourth Pt+1.43- site, Pt+1.43- is bonded in a 12-coordinate geometry to two equivalent Nd3+, five Pt+1.43-, and three Sb+0.25+ atoms. There are two shorter (2.73 Å) and one longer (2.98 Å) Pt–Sb bond lengths. There are two inequivalent Sb+0.25+ sites. In the first Sb+0.25+ site, Sb+0.25+ is bonded in a 6-coordinate geometry to six Pt+1.43- atoms. In the second Sb+0.25+ site, Sb+0.25+ is bonded in a 5-coordinate geometry to five Pt+1.43- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiPt3 by Materials Project

Pt3Ti is Uranium Silicide-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with six equivalent PtTi4Pt8 cuboctahedra, corners with nine TiPt12 cuboctahedra, edges with fifteen PtTi4Pt8 cuboctahedra, faces with seven TiPt12 cuboctahedra, and faces with nine PtTi4Pt8 cuboctahedra. There are a spread of Ti–Pt bond distances ranging from 2.73–2.86 Å. In the second Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with twelve TiPt12 cuboctahedra, edges with fifteen PtTi4Pt8 cuboctahedra, faces with six TiPt12 cuboctahedra, and faces with six PtTi4Pt8 cuboctahedra. There are three shorter (2.79 Å) and nine longer (2.80 Å) Ti–Pt bond lengths. In the third Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with twelve TiPt12 cuboctahedra, edges with twenty-one PtTi4Pt8 cuboctahedra, faces with six TiPt12 cuboctahedra, and faces with twelve PtTi4Pt8 cuboctahedra. There are three shorter (2.78 Å) and nine longer (2.80 Å) Ti–Pt bond lengths. In the fourth Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with six equivalent TiPt12 cuboctahedra, corners with twelve equivalent PtTi4Pt8 cuboctahedra, edges with six equivalent PtTi4Pt8 cuboctahedra, faces with six equivalent PtTi4Pt8 cuboctahedra, and faces with eight TiPt12 cuboctahedra. All Ti–Pt bond lengths are 2.80 Å. There are four inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to four Ti2+ and eight Pt+0.67- atoms to form distorted PtTi4Pt8 cuboctahedra that share corners with nine PtTi4Pt8 cuboctahedra, edges with eight TiPt12 cuboctahedra, edges with fourteen PtTi4Pt8 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with fourteen PtTi4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.78–2.80 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted see-saw-like geometry to four Ti2+ and four Pt+0.67- atoms. All Pt–Pt bond lengths are 2.80 Å. In the third Pt+0.67- site, Pt+0.67- is bonded to four Ti2+ and eight Pt+0.67- atoms to form distorted PtTi4Pt8 cuboctahedra that share corners with two equivalent TiPt12 cuboctahedra, corners with thirteen PtTi4Pt8 cuboctahedra, edges with seven TiPt12 cuboctahedra, edges with ten PtTi4Pt8 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with ten PtTi4Pt8 cuboctahedra. There are two shorter (2.79 Å) and two longer (2.80 Å) Pt–Pt bond lengths. In the fourth Pt+0.67- site, Pt+0.67- is bonded to four Ti2+ and eight Pt+0.67- atoms to form distorted PtTi4Pt8 cuboctahedra that share corners with four equivalent TiPt12 cuboctahedra, corners with fourteen PtTi4Pt8 cuboctahedra, edges with four equivalent PtTi4Pt8 cuboctahedra, edges with six TiPt12 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with six PtTi4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti11Ni9Pt4 by Materials Project

Ti11Pt4Ni9 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted hexagonal bipyramidal geometry to four Pt and four Ni atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Ti–Pt bond lengths. All Ti–Ni bond lengths are 2.52 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Pt and six Ni atoms. Both Ti–Pt bond lengths are 2.63 Å. There are a spread of Ti–Ni bond distances ranging from 2.52–2.54 Å. In the third Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Pt and six Ni atoms. Both Ti–Pt bond lengths are 2.64 Å. There are a spread of Ti–Ni bond distances ranging from 2.50–2.57 Å. In the fourth Ti site, Ti is bonded in a 8-coordinate geometry to four Pt and four Ni atoms. There are a spread of Ti–Pt bond distances ranging from 2.65–2.68 Å. There are a spread of Ti–Ni bond distances ranging from 2.48–2.52 Å. In the fifth Ti site, Ti is bonded in a 9-coordinate geometry to three Pt and six Ni atoms. There are a spread of Ti–Pt bond distances ranging from 3.01–3.07 Å. There are a spread of Ti–Ni bond distances ranging from 2.48–2.69 Å. In the sixth Ti site, Ti is bonded in a 9-coordinate geometry to three Pt and six Ni atoms. There are a spread of Ti–Pt bond distances ranging from 2.84–2.91 Å. There are a spread of Ti–Ni bond distances ranging from 2.37–2.73 Å. In the seventh Ti site, Ti is bonded in a 7-coordinate geometry to one Pt and seven Ni atoms. The Ti–Pt bond length is 3.19 Å. There are a spread of Ti–Ni bond distances ranging from 2.57–2.69 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to eight Ti, two Pt, and four Ni atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Pt–Pt bond lengths. There are a spread of Pt–Ni bond distances ranging from 2.77–2.82 Å. In the second Pt site, Pt is bonded in a 4-coordinate geometry to seven Ti, one Pt, and four Ni atoms. There are a spread of Pt–Ni bond distances ranging from 2.77–2.84 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to six Ti and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.77 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to seven Ti, two Pt, and two Ni atoms. The Ni–Ni bond length is 2.61 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to seven Ti, two Pt, and one Ni atom. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to seven Ti, two Pt, and one Ni atom. The Ni–Ni bond length is 2.58 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to seven Ti, two Pt, and one Ni atom. The Ni–Ni bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAsPt by Materials Project

CaPtAs is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. All Ca–Pt bond lengths are 3.23 Å. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–As bond lengths. In the second Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. There are four shorter (3.23 Å) and two longer (3.27 Å) Ca–Pt bond lengths. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–As bond lengths. In the third Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. There are two shorter (3.23 Å) and four longer (3.25 Å) Ca–Pt bond lengths. There are four shorter (3.22 Å) and two longer (3.26 Å) Ca–As bond lengths. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. All Pt–Ca bond lengths are 3.25 Å. There are two shorter (2.44 Å) and one longer (2.46 Å) Pt–As bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. All Pt–As bond lengths are 2.46 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are one shorter (2.44 Å) and two longer (2.46 Å) Pt–As bond lengths. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are two shorter (3.23 Å) and four longer (3.25 Å) Pt–Ca bond lengths. There are two shorter (2.44 Å) and one longer (2.46 Å) Pt–As bond lengths. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. Both Pt–Ca bond lengths are 3.23 Å. There are two shorter (2.44 Å) and one longer (2.46 Å) Pt–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Ca and three Pt atoms. In the second As site, As is bonded in a 9-coordinate geometry to six Ca and three Pt atoms. In the third As site, As is bonded in a 9-coordinate geometry to six Ca and three Pt atoms.

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