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DOE OSTI2020

Materials Data on La3Ge6(Pd2Pt)2 by Materials Project

La3Ge6(PtPd2)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.39 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. In the second La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) La–Pd bond lengths. There are four shorter (3.28 Å) and four longer (3.45 Å) La–Ge bond lengths. In the third La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) La–Pd bond lengths. There are four shorter (3.27 Å) and four longer (3.45 Å) La–Ge bond lengths. In the fourth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.39 Å. There are four shorter (3.29 Å) and four longer (3.44 Å) La–Ge bond lengths. In the fifth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.38 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. In the sixth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.39 Å. All La–Pd bond lengths are 3.38 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. There are four inequivalent Pt sites. In the first 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. 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 (2.49 Å) and four longer (2.56 Å) Pt–Ge bond lengths. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.57 Å) Pt–Ge bond lengths. In the fourth 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 (2.56 Å) Pt–Ge bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.54 Å) Pd–Ge bond lengths. In the second Pd site, Pd 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) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four La and four Pt atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Pt, and two equivalent Pd atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Pt, and two equivalent Pd atoms. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the sixth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the eighth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2PPt8 by Materials Project

Ce2Pt8P crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce+3.50+ is bonded in a 5-coordinate geometry to fifteen Pt+1.50- atoms. There are a spread of Ce–Pt bond distances ranging from 3.04–3.50 Å. There are five inequivalent Pt+1.50- sites. In the first Pt+1.50- site, Pt+1.50- is bonded in a distorted single-bond geometry to four equivalent Ce+3.50+, six Pt+1.50-, and one P5+ atom. There are a spread of Pt–Pt bond distances ranging from 2.68–2.88 Å. The Pt–P bond length is 2.29 Å. In the second Pt+1.50- site, Pt+1.50- is bonded to four equivalent Ce+3.50+ and eight Pt+1.50- atoms to form a mixture of face, edge, and corner-sharing PtCe4Pt8 cuboctahedra. There are four shorter (2.68 Å) and two longer (2.72 Å) Pt–Pt bond lengths. In the third Pt+1.50- site, Pt+1.50- is bonded in a 3-coordinate geometry to three equivalent Ce+3.50+ and six Pt+1.50- atoms. In the fourth Pt+1.50- site, Pt+1.50- is bonded in a 12-coordinate geometry to four equivalent Ce+3.50+, six Pt+1.50-, and two equivalent P5+ atoms. Both Pt–Pt bond lengths are 2.93 Å. Both Pt–P bond lengths are 2.47 Å. In the fifth Pt+1.50- site, Pt+1.50- is bonded in a 1-coordinate geometry to four equivalent Ce+3.50+, two equivalent Pt+1.50-, and one P5+ atom. The Pt–P bond length is 2.23 Å. P5+ is bonded in a 5-coordinate geometry to five Pt+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Sn12Pt11 by Materials Project

Sr6Pt11Sn12 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eight Pt and nine Sn atoms. There are a spread of Sr–Pt bond distances ranging from 3.37–3.72 Å. There are a spread of Sr–Sn bond distances ranging from 3.50–3.76 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to seven Pt and nine Sn atoms. There are a spread of Sr–Pt bond distances ranging from 3.29–3.61 Å. There are a spread of Sr–Sn bond distances ranging from 3.49–3.78 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.74 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to four Sr, one Pt, and four Sn atoms. The Pt–Pt bond length is 2.99 Å. There are two shorter (2.68 Å) and two longer (2.74 Å) Pt–Sn bond lengths. In the third Pt site, Pt is bonded in a 4-coordinate geometry to four Sr and four Sn atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Pt–Sn bond lengths. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to four equivalent Sr, two equivalent Pt, and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.70 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.76 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and five Pt atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Pt atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to five Sr and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np2InPt2 by Materials Project

Np2Pt2In crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Np sites. In the first Np site, Np is bonded in a 6-coordinate geometry to six Pt and four In atoms. There are a spread of Np–Pt bond distances ranging from 2.84–2.99 Å. All Np–In bond lengths are 3.40 Å. In the second Np site, Np is bonded in a 6-coordinate geometry to six Pt and four In atoms. There are a spread of Np–Pt bond distances ranging from 2.81–2.98 Å. All Np–In bond lengths are 3.39 Å. In the third Np site, Np is bonded in a 6-coordinate geometry to six Pt and four In atoms. There are a spread of Np–Pt bond distances ranging from 2.84–2.99 Å. All Np–In bond lengths are 3.39 Å. In the fourth Np site, Np is bonded in a 6-coordinate geometry to six Pt and four In atoms. There are a spread of Np–Pt bond distances ranging from 2.81–2.96 Å. There are two shorter (3.39 Å) and two longer (3.40 Å) Np–In bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six Np and two In atoms. There are one shorter (2.99 Å) and one longer (3.03 Å) Pt–In bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six Np, one Pt, and two In atoms. The Pt–Pt bond length is 2.89 Å. There are one shorter (3.01 Å) and one longer (3.03 Å) Pt–In bond lengths. In the third Pt site, Pt is bonded in a 9-coordinate geometry to six Np, one Pt, and two In atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Pt–In bond lengths. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to six Np and two In atoms. There are one shorter (2.97 Å) and one longer (3.02 Å) Pt–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to eight Np and four Pt atoms to form a mixture of distorted corner and face-sharing InNp8Pt4 cuboctahedra. In the second In site, In is bonded to eight Np and four Pt atoms to form a mixture of distorted corner and face-sharing InNp8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Pt2 by Materials Project

Ce3Pt2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in an octahedral geometry to six Pt atoms. There are four shorter (3.03 Å) and two longer (3.04 Å) Ce–Pt bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.96–3.15 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.39 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.38 Å. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.40 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Ce and one Pt atom. The Pt–Pt bond length is 2.96 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to eight Ce and one Pt atom. The Pt–Pt bond length is 2.97 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Ce and one Pt atom. The Pt–Pt bond length is 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(InPt)2 by Materials Project

PrPt2In2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Pr–Pt bond distances ranging from 3.04–3.24 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to five Pt and nine In atoms. There are a spread of Pr–Pt bond distances ranging from 2.94–3.28 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.58 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Pr, two Pt, and six In atoms. There are one shorter (2.88 Å) and one longer (3.04 Å) Pt–Pt bond lengths. There are a spread of Pt–In bond distances ranging from 2.81–2.96 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to three Pr, one Pt, and five In atoms. There are a spread of Pt–In bond distances ranging from 2.89–2.98 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to four Pr and five In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.84 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to three equivalent Pr, one Pt, and three equivalent In atoms. There are two shorter (2.78 Å) and one longer (2.84 Å) Pt–In bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Pr and five Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Pr and four Pt atoms. In the third In site, In is bonded in a 6-coordinate geometry to one Pr and six Pt atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to three equivalent Pr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4CoPt3 by Materials Project

Nb4CoPt3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent Co and six Pt atoms. Both Nb–Co bond lengths are 2.78 Å. There are four shorter (2.78 Å) and two longer (2.97 Å) Nb–Pt bond lengths. In the second Nb site, Nb is bonded to four Nb, two equivalent Co, and six Pt atoms to form distorted NbNb4Co2Pt6 cuboctahedra that share corners with four equivalent CoNb8Co2Pt2 cuboctahedra, corners with four equivalent PtNb8Pt4 cuboctahedra, corners with six equivalent NbNb4Co2Pt6 cuboctahedra, edges with two equivalent CoNb8Co2Pt2 cuboctahedra, edges with ten PtNb8Pt4 cuboctahedra, faces with two equivalent CoNb8Co2Pt2 cuboctahedra, faces with six PtNb8Pt4 cuboctahedra, and faces with ten NbNb4Co2Pt6 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.92 Å) Nb–Nb bond lengths. Both Nb–Co bond lengths are 2.78 Å. There are four shorter (2.82 Å) and two longer (2.92 Å) Nb–Pt bond lengths. In the third Nb site, Nb is bonded to two equivalent Nb, four equivalent Co, and four Pt atoms to form distorted NbNb2Co4Pt4 cuboctahedra that share corners with four equivalent NbNb2Co4Pt4 cuboctahedra, corners with four equivalent CoNb8Co2Pt2 cuboctahedra, corners with twelve PtNb8Co2Pt2 cuboctahedra, edges with four equivalent PtNb8Pt4 cuboctahedra, faces with four equivalent CoNb8Co2Pt2 cuboctahedra, faces with four PtNb8Co2Pt2 cuboctahedra, and faces with ten NbNb4Co2Pt6 cuboctahedra. All Nb–Co bond lengths are 2.78 Å. There are two shorter (2.75 Å) and two longer (2.94 Å) Nb–Pt bond lengths. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to eight Pt atoms. There are a spread of Nb–Pt bond distances ranging from 2.81–2.89 Å. Co is bonded to eight Nb, two equivalent Co, and two equivalent Pt atoms to form distorted CoNb8Co2Pt2 cuboctahedra that share corners with four equivalent PtNb8Pt4 cuboctahedra, corners with six equivalent CoNb8Co2Pt2 cuboctahedra, corners with eight NbNb4Co2Pt6 cuboctahedra, edges with two equivalent NbNb4Co2Pt6 cuboctahedra, edges with six PtNb8Pt4 cuboctahedra, faces with four equivalent CoNb8Co2Pt2 cuboctahedra, faces with six NbNb4Co2Pt6 cuboctahedra, and faces with eight PtNb8Co2Pt2 cuboctahedra. Both Co–Co bond lengths are 2.82 Å. Both Co–Pt bond lengths are 2.90 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded to eight Nb and four Pt atoms to form distorted PtNb8Pt4 cuboctahedra that share corners with four equivalent NbNb4Co2Pt6 cuboctahedra, corners with four equivalent CoNb8Co2Pt2 cuboctahedra, corners with six equivalent PtNb8Pt4 cuboctahedra, edges with two equivalent CoNb8Co2Pt2 cuboctahedra, edges with four equivalent PtNb8Co2Pt2 cuboctahedra, edges with six NbNb4Co2Pt6 cuboctahedra, faces with two equivalent NbNb4Co2Pt6 cuboctahedra, and faces with twelve PtNb8Pt4 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.90 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded to eight Nb, two equivalent Co, and two equivalent Pt atoms to form distorted PtNb8Co2Pt2 cuboctahedra that share corners with six equivalent NbNb2Co4Pt4 cuboctahedra, corners with ten PtNb8Co2Pt2 cuboctahedra, edges with four equivalent NbNb4Co2Pt6 cuboctahedra, edges with six PtNb8Pt4 cuboctahedra, faces with two equivalent NbNb2Co4Pt4 cuboctahedra, faces with six equivalent CoNb8Co2Pt2 cuboctahedra, and faces with six PtNb8Pt4 cuboctahedra. Both Pt–Pt bond lengths are 2.82 Å. In the third Pt site, Pt is bonded to eight Nb and four Pt atoms to form distorted PtNb8Pt4 cuboctahedra that share corners with six equivalent NbNb2Co4Pt4 cuboctahedra, corners with ten PtNb8Co2Pt2 cuboctahedra, edges with two equivalent PtNb8Co2Pt2 cuboctahedra, edges with four equivalent NbNb4Co2Pt6 cuboctahedra, edges with four equivalent CoNb8Co2Pt2 cuboctahedra, faces with two equivalent CoNb8Co2Pt2 cuboctahedra, faces with six NbNb4Co2Pt6 cuboctahedra, and faces with ten PtNb8Pt4 cuboctahedra. Both Pt–Pt bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbPt3 by Materials Project

Pt3Nb is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to twelve Pt+0.67- atoms to form NbPt12 cuboctahedra that share corners with three NbPt12 cuboctahedra, corners with eight PtNb4Pt8 cuboctahedra, edges with seven NbPt12 cuboctahedra, edges with fourteen PtNb4Pt8 cuboctahedra, faces with five NbPt12 cuboctahedra, and faces with ten PtNb4Pt8 cuboctahedra. There are a spread of Nb–Pt bond distances ranging from 2.77–2.88 Å. In the second Nb2+ site, Nb2+ is bonded to twelve Pt+0.67- atoms to form NbPt12 cuboctahedra that share corners with three NbPt12 cuboctahedra, corners with eight PtNb4Pt8 cuboctahedra, edges with seven NbPt12 cuboctahedra, edges with fourteen PtNb4Pt8 cuboctahedra, faces with five NbPt12 cuboctahedra, and faces with twelve PtNb4Pt8 cuboctahedra. There are a spread of Nb–Pt bond distances ranging from 2.76–2.88 Å. There are four inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to four Nb2+ and eight Pt+0.67- atoms to form distorted PtNb4Pt8 cuboctahedra that share corners with six PtNb4Pt8 cuboctahedra, corners with eight NbPt12 cuboctahedra, edges with eighteen PtNb4Pt8 cuboctahedra, faces with six NbPt12 cuboctahedra, and faces with ten PtNb4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.81–2.85 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted see-saw-like geometry to four Nb2+ and eight Pt+0.67- atoms. There are a spread of Pt–Pt bond distances ranging from 2.80–2.89 Å. In the third Pt+0.67- site, Pt+0.67- is bonded to four Nb2+ and eight Pt+0.67- atoms to form distorted PtNb4Pt8 cuboctahedra that share corners with two equivalent NbPt12 cuboctahedra, corners with thirteen PtNb4Pt8 cuboctahedra, edges with seven NbPt12 cuboctahedra, edges with ten PtNb4Pt8 cuboctahedra, faces with four NbPt12 cuboctahedra, and faces with twelve PtNb4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–2.84 Å. In the fourth Pt+0.67- site, Pt+0.67- is bonded to four Nb2+ and eight Pt+0.67- atoms to form distorted PtNb4Pt8 cuboctahedra that share corners with two equivalent NbPt12 cuboctahedra, corners with eleven PtNb4Pt8 cuboctahedra, edges with seven NbPt12 cuboctahedra, edges with eleven PtNb4Pt8 cuboctahedra, faces with four NbPt12 cuboctahedra, and faces with fourteen PtNb4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.79–2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UPt by Materials Project

UPt crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.83–3.10 Å. In the second U site, U is bonded in a 5-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.87–3.26 Å. In the third U site, U is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.83–3.08 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of U–Pt bond distances ranging from 2.88–3.23 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven U and one Pt atom. The Pt–Pt bond length is 3.16 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to seven U and three Pt atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Pt–Pt bond lengths. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven U and one Pt atom. In the fourth Pt site, Pt is bonded in a 7-coordinate geometry to seven U and one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Pt7 by Materials Project

La23Pt7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two Pt and two equivalent Cd atoms. There are one shorter (2.96 Å) and one longer (3.00 Å) La–Pt bond lengths. Both La–Cd bond lengths are 3.70 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All La–Pt bond lengths are 3.02 Å. In the third La site, La is bonded in a 3-coordinate geometry to two equivalent Pt and one Cd atom. Both La–Pt bond lengths are 3.71 Å. The La–Cd bond length is 3.52 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to four Pt and one Cd atom. There are two shorter (2.94 Å) and two longer (3.71 Å) La–Pt bond lengths. The La–Cd bond length is 3.50 Å. In the fifth La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two Cd atoms. Both La–Pt bond lengths are 2.97 Å. There are one shorter (3.72 Å) and one longer (3.76 Å) La–Cd bond lengths. In the sixth La site, La is bonded in a 4-coordinate geometry to two Pt and two equivalent Cd atoms. There are one shorter (3.55 Å) and one longer (3.72 Å) La–Pt bond lengths. Both La–Cd bond lengths are 3.50 Å. In the seventh La site, La is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (3.04 Å) and one longer (3.16 Å) La–Pt bond lengths. In the eighth La site, La is bonded in a 3-coordinate geometry to three Pt and three Cd atoms. All La–Pt bond lengths are 2.99 Å. There are two shorter (3.60 Å) and one longer (3.65 Å) La–Cd bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All La–Pt bond lengths are 3.00 Å. All La–Cd bond lengths are 3.59 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine La atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine La atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to eight La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. There are one shorter (3.27 Å) and two longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form distorted face-sharing CdLa9Cd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPt3 by Materials Project

TaPt3 is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with three TaPt12 cuboctahedra, corners with six PtTa4Pt cuboctahedra, edges with six equivalent PtTa4Pt8 cuboctahedra, edges with seven TaPt12 cuboctahedra, faces with two equivalent PtTa4Pt8 cuboctahedra, and faces with five TaPt12 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.77–2.87 Å. In the second Ta site, Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with three TaPt12 cuboctahedra, corners with six equivalent PtTa4Pt cuboctahedra, edges with seven TaPt12 cuboctahedra, edges with eight equivalent PtTa4Pt8 cuboctahedra, faces with five TaPt12 cuboctahedra, and faces with six equivalent PtTa4Pt8 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.76–2.86 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted see-saw-like geometry to four Ta and two equivalent Pt atoms. Both Pt–Pt bond lengths are 2.87 Å. In the second Pt site, Pt is bonded in a distorted square co-planar geometry to four Ta and six equivalent Pt atoms. There are a spread of Pt–Pt bond distances ranging from 2.82–2.85 Å. In the third Pt site, Pt is bonded to four Ta and one Pt atom to form distorted PtTa4Pt cuboctahedra that share corners with four TaPt12 cuboctahedra, corners with fifteen PtTa4Pt cuboctahedra, and edges with eight PtTa4Pt cuboctahedra. The Pt–Pt bond length is 2.82 Å. In the fourth Pt site, Pt is bonded to four Ta and eight Pt atoms to form distorted PtTa4Pt8 cuboctahedra that share corners with two equivalent TaPt12 cuboctahedra, corners with thirteen PtTa4Pt cuboctahedra, edges with seven TaPt12 cuboctahedra, edges with eight PtTa4Pt cuboctahedra, faces with four TaPt12 cuboctahedra, and faces with six equivalent PtTa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.79–2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Ge3Pt2)2 by Materials Project

Sm3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.33–3.41 Å. There are a spread of Sm–Ge bond distances ranging from 3.24–3.45 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.23–3.30 Å. There are a spread of Sm–Ge bond distances ranging from 3.08–3.13 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.30–3.37 Å. There are a spread of Sm–Ge bond distances ranging from 3.28–3.46 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.50–2.70 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.50–2.71 Å. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.53 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Sm and five Ge atoms. There are one shorter (2.44 Å) and four longer (2.55 Å) Pt–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Sm, three Pt, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Pt atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Sm and four Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Sm, three Pt, and one Ge atom. In the fifth Ge site, Ge is bonded in a distorted trigonal planar geometry to four Sm and three Pt atoms. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Sm and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Ge3Pt2)2 by Materials Project

Y3Pt4Ge6 crystallizes in the monoclinic P2_1/m 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 six Pt and eight Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.19–3.31 Å. There are a spread of Y–Ge bond distances ranging from 3.04–3.11 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.26–3.36 Å. There are a spread of Y–Ge bond distances ranging from 3.25–3.42 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.29–3.39 Å. There are a spread of Y–Ge bond distances ranging from 3.23–3.43 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four Y and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.54 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.68 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to four Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.47–2.53 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to five Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.68 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Y, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Y and four Pt atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Y, three equivalent Pt, and one Ge atom. In the fourth Ge site, Ge is bonded in a distorted trigonal planar geometry to four Y and three Pt atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Y and three Pt atoms. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Y and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2Pt by Materials Project

Pu2Pt is Cotunnite structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Pu sites. In the first Pu site, Pu is bonded to four Pt atoms to form a mixture of edge and corner-sharing PuPt4 tetrahedra. There are three shorter (2.92 Å) and one longer (2.93 Å) Pu–Pt bond lengths. In the second Pu site, Pu is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing PuPt4 tetrahedra. There are three shorter (2.93 Å) and one longer (2.95 Å) Pu–Pt bond lengths. In the third Pu site, Pu is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.96–3.45 Å. In the fourth Pu site, Pu is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.94–3.48 Å. In the fifth Pu site, Pu is bonded in a 3-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.96–3.52 Å. In the sixth Pu site, Pu is bonded in a 3-coordinate geometry to five Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.93–3.53 Å. In the seventh Pu site, Pu is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing PuPt4 tetrahedra. There are a spread of Pu–Pt bond distances ranging from 2.91–2.94 Å. In the eighth Pu site, Pu is bonded to four Pt atoms to form a mixture of edge and corner-sharing PuPt4 tetrahedra. There are one shorter (2.91 Å) and three longer (2.93 Å) Pu–Pt bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to nine Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Ge3Pt2)2 by Materials Project

Pr3Pt4Ge6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.30–3.33 Å. There are a spread of Pr–Ge bond distances ranging from 3.13–3.18 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.39–3.46 Å. There are a spread of Pr–Ge bond distances ranging from 3.29–3.48 Å. In the third Pr site, Pr is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.38 Å) and two longer (3.42 Å) Pr–Pt bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.31–3.50 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.78 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.57 Å. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.58 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to five Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.77 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Pr and four Pt atoms. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to four Pr and three Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three Pt, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three Pt, and one Ge atom. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Pr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(Ge3Pt2)2 by Materials Project

Dy3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Dy–Pt bond distances ranging from 3.19–3.30 Å. There are six shorter (3.04 Å) and two longer (3.10 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.27 Å) and two longer (3.34 Å) Dy–Pt bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.24–3.42 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Dy–Pt bond distances ranging from 3.29–3.38 Å. There are a spread of Dy–Ge bond distances ranging from 3.21–3.41 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.42–2.53 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.67 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.68 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to four Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.46–2.52 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Dy and four Pt atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Dy and three Pt atoms. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to four Dy and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Dy, three Pt, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Dy and four Pt atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Dy, three Pt, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pt4(O3F8)3 by Materials Project

(PtF6)2PtOF6PtO3F5(O2)2OF crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hypofluorous acid molecule, two oxygen molecules, two PtF6 clusters, one PtO3F5 cluster, and one PtOF6 cluster. In each PtF6 cluster, Pt is bonded in an octahedral geometry to six F atoms. There are a spread of Pt–F bond distances ranging from 1.90–1.93 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Pt atom. In the second F site, F is bonded in a single-bond geometry to one Pt atom. In the third F site, F is bonded in a single-bond geometry to one Pt atom. In the fourth F site, F is bonded in a single-bond geometry to one Pt atom. In the fifth F site, F is bonded in a single-bond geometry to one Pt atom. In the sixth F site, F is bonded in a single-bond geometry to one Pt atom. In the PtO3F5 cluster, Pt is bonded in an octahedral geometry to one O and five F atoms. The Pt–O bond length is 2.16 Å. There are a spread of Pt–F bond distances ranging from 1.91–2.17 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pt and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.42 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Pt and one O atom. In the second F site, F is bonded in a single-bond geometry to one Pt atom. In the third F site, F is bonded in a single-bond geometry to one Pt atom. In the fourth F site, F is bonded in a single-bond geometry to one Pt atom. In the fifth F site, F is bonded in a single-bond geometry to one Pt atom. In the PtOF6 cluster, Pt is bonded in an octahedral geometry to six F atoms. There are a spread of Pt–F bond distances ranging from 1.91–2.25 Å. O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.40 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Pt atom. In the second F site, F is bonded in a single-bond geometry to one Pt atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Pt and one O atom. In the fourth F site, F is bonded in a single-bond geometry to one Pt atom. In the fifth F site, F is bonded in a single-bond geometry to one Pt atom. In the sixth F site, F is bonded in a single-bond geometry to one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(Ge3Pt2)2 by Materials Project

Nd3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Nd–Pt bond distances ranging from 3.27–3.30 Å. There are six shorter (3.11 Å) and two longer (3.15 Å) Nd–Ge bond lengths. In the second Nd site, Nd is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.35 Å) and two longer (3.39 Å) Nd–Pt bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.28–3.47 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Nd–Pt bond distances ranging from 3.36–3.44 Å. There are a spread of Nd–Ge bond distances ranging from 3.25–3.46 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Nd and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.75 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four Nd and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.54 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to five Nd and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.73 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Nd and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.55 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Nd and four Pt atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Nd, three Pt, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to four Nd and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Nd, three Pt, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Nd and three Pt atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Nd and four Pt atoms.

36 MATERIALS SCIENCE↗