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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Scalable Pt cluster and RuO 2 heterojunction anode catalysts

A synthesis process for forming nanodendrites. The nanodendrites are utilized in a process to form a heterojunction catalyst. Nanodendrites may include PtRu 8 nanodendrites that can be oxidized through annealing to form PtRuO 2 . One heterojunction catalyst comprises PtRuO 2 on a carbon support.

Stamenkovic, Vojislav↗
DOE OSTI2020

Materials Data on CuPt7 by Materials Project

CuPt7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Pt+0.14- sites. In the first Pt+0.14- site, Pt+0.14- is bonded to twelve Pt+0.14- atoms to form PtPt12 cuboctahedra that share corners with twelve equivalent PtPt12 cuboctahedra, edges with twenty-four PtCu2Pt10 cuboctahedra, faces with six equivalent CuPt12 cuboctahedra, and faces with twelve PtCu2Pt10 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. In the second Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the third Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the fourth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the fifth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the sixth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the seventh Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the eighth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the ninth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the tenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the eleventh Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twelfth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the thirteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the fourteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the fifteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the sixteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the seventeenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the eighteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the nineteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twentieth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-first Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-second Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-third Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-fourth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-fifth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Cu bond lengths are 2.79 Å. Cu1+ is bonded to twelve Pt+0.14- atoms to form CuPt12 cuboctahedra that share corners with twelve equivalent CuPt12 cuboctahedra, edges with twenty-four PtCu2Pt10 cuboctahedra, and faces with eighteen PtPt12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPt7 by Materials Project

Pt7Sb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Pt+0.43- sites. In the first Pt+0.43- site, Pt+0.43- is bonded to twelve Pt+0.43- atoms to form PtPt12 cuboctahedra that share corners with twelve equivalent PtPt12 cuboctahedra, edges with twenty-four PtSb2Pt10 cuboctahedra, faces with six equivalent SbPt12 cuboctahedra, and faces with twelve PtSb2Pt10 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. In the second Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the third Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the fourth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the fifth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the sixth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the seventh Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the eighth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the ninth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the tenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the eleventh Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twelfth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the thirteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the fourteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the fifteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the sixteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the seventeenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the eighteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the nineteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twentieth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-first Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. The Pt–Pt bond length is 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-second Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-third Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-fourth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-fifth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Sb bond lengths are 2.85 Å. Sb3+ is bonded to twelve Pt+0.43- atoms to form SbPt12 cuboctahedra that share corners with twelve equivalent SbPt12 cuboctahedra, edges with twenty-four PtSb2Pt10 cuboctahedra, and faces with eighteen PtPt12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6In14Pt11 by Materials Project

Ce6Pt11In14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ce, six Pt, and seven In atoms. There are one shorter (3.50 Å) and one longer (3.51 Å) Ce–Ce bond lengths. There are a spread of Ce–Pt bond distances ranging from 3.09–3.48 Å. There are a spread of Ce–In bond distances ranging from 3.23–3.76 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to six Pt and one In atom. There are a spread of Ce–Pt bond distances ranging from 3.08–3.43 Å. The Ce–In bond length is 3.22 Å. In the third Ce site, Ce is bonded in a 1-coordinate geometry to five Pt and two equivalent In atoms. There are a spread of Ce–Pt bond distances ranging from 2.99–3.30 Å. There are one shorter (3.30 Å) and one longer (3.31 Å) Ce–In bond lengths. In the fourth Ce site, Ce is bonded in a 1-coordinate geometry to five Pt and nine In atoms. There are a spread of Ce–Pt bond distances ranging from 3.02–3.31 Å. There are a spread of Ce–In bond distances ranging from 3.28–3.69 Å. In the fifth Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ce and five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.83–3.21 Å. In the sixth Ce site, Ce is bonded in a 4-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.82–3.25 Å. There are eleven inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five In atoms. There are a spread of Pt–In bond distances ranging from 2.79–2.89 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.74–2.97 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Ce, one Pt, and seven In atoms. The Pt–Pt bond length is 2.79 Å. There are a spread of Pt–In bond distances ranging from 2.77–3.02 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Pt–In bond distances ranging from 2.83–2.98 Å. In the fifth Pt site, Pt is bonded in a 10-coordinate geometry to four Ce, two Pt, and four In atoms. The Pt–Pt bond length is 2.77 Å. There are a spread of Pt–In bond distances ranging from 2.87–3.08 Å. In the sixth Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five In atoms. There are a spread of Pt–In bond distances ranging from 2.80–2.90 Å. In the seventh Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Ce, one Pt, and seven In atoms. The Pt–Pt bond length is 2.78 Å. There are a spread of Pt–In bond distances ranging from 2.78–2.99 Å. In the eighth Pt site, Pt is bonded in a 10-coordinate geometry to four Ce, two Pt, and four In atoms. The Pt–Pt bond length is 2.77 Å. There are a spread of Pt–In bond distances ranging from 2.87–3.10 Å. In the ninth Pt site, Pt is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Pt–In bond distances ranging from 2.82–2.96 Å. In the tenth Pt site, Pt is bonded in a 8-coordinate geometry to two Ce, two Pt, and four In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.78 Å. In the eleventh Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.73–2.95 Å. There are fourteen inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to one Ce and four Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Pt atoms. In the third In site, In is bonded in a 5-coordinate geometry to five Pt atoms. In the fourth In site, In is bonded in a 3-coordinate geometry to three Ce and five Pt atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to three Ce and five Pt atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to one Ce and four Pt atoms. In the seventh In site, In is bonded in a 12-coordinate geometry to five Pt atoms. In the eighth In site, In is bonded in a 3-coordinate geometry to three Ce and five Pt atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to two equivalent Ce and four Pt atoms. In the tenth In site, In is bonded in a 5-coordinate geometry to two Ce and five Pt atoms. In the eleventh In site, In is bonded in a 4-coordinate geometry to two equivalent Ce and four Pt atoms. In the twelfth In site, In is bonded in a 4-coordinate geometry to four Pt atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to one Ce and four Pt atoms. In the fourteenth In site, In is bonded in a 4-coordinate geometry to one Ce and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPt2 by Materials Project

InPt2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are ten inequivalent Pt sites. In the first Pt site, Pt is bonded to seven Pt and five In atoms to form distorted PtIn5Pt7 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with six PtIn4Pt8 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with nine PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.84–2.96 Å. There are three shorter (2.84 Å) and two longer (2.88 Å) Pt–In bond lengths. In the second Pt site, Pt is bonded to six Pt and six In atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra and faces with six PtIn6Pt6 cuboctahedra. There are two shorter (2.88 Å) and four longer (2.95 Å) Pt–Pt bond lengths. There are four shorter (2.88 Å) and two longer (2.93 Å) Pt–In bond lengths. In the third Pt site, Pt is bonded to eight Pt and four equivalent In atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with eight PtIn4Pt8 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with ten PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.86–2.93 Å. All Pt–In bond lengths are 2.86 Å. In the fourth Pt site, Pt is bonded to six Pt and six In atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with two equivalent PtIn4Pt8 cuboctahedra, edges with two equivalent InPt12 cuboctahedra, and faces with seven PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.89–2.95 Å. There are a spread of Pt–In bond distances ranging from 2.86–2.90 Å. In the fifth Pt site, Pt is bonded to eight Pt and four In atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with seven PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with eight PtIn5Pt7 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with eight PtIn5Pt7 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.94 Å) Pt–Pt bond lengths. There are two shorter (2.81 Å) and two longer (2.90 Å) Pt–In bond lengths. In the sixth Pt site, Pt is bonded in a distorted square co-planar geometry to eight Pt and four equivalent In atoms. All Pt–Pt bond lengths are 2.97 Å. All Pt–In bond lengths are 2.81 Å. In the seventh Pt site, Pt is bonded in a 12-coordinate geometry to six Pt and six In atoms. There are a spread of Pt–In bond distances ranging from 2.77–2.98 Å. In the eighth Pt site, Pt is bonded in a 12-coordinate geometry to six Pt and six In atoms. There are a spread of Pt–In bond distances ranging from 2.78–3.00 Å. In the ninth Pt site, Pt is bonded in a 12-coordinate geometry to eight Pt and four In atoms. Both Pt–Pt bond lengths are 2.82 Å. There are a spread of Pt–In bond distances ranging from 2.75–2.90 Å. In the tenth Pt site, Pt is bonded to eight Pt and four equivalent In atoms to form PtIn4Pt8 cuboctahedra that share corners with ten PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with eight PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with ten PtIn5Pt7 cuboctahedra. All Pt–In bond lengths are 2.95 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to ten Pt atoms. In the second In site, In is bonded in a 10-coordinate geometry to ten Pt atoms. In the third In site, In is bonded to twelve Pt atoms to form InPt12 cuboctahedra that share corners with six equivalent InPt12 cuboctahedra, edges with fourteen PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with eight PtIn5Pt7 cuboctahedra. In the fourth In site, In is bonded in a distorted body-centered cubic geometry to eight Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4(PtO3)3 by Materials Project

Ba4(PtO3)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.35 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.31 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.88 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.41 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.12 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.06 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.95 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.03 Å. There are nine inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.06–2.08 Å. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.14 Å. In the third Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.05–2.12 Å. In the fourth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.19 Å. In the fifth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.16 Å. In the sixth Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.06–2.09 Å. In the seventh Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.04–2.15 Å. In the eighth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.16 Å. In the ninth Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.09 Å) Pt–O bond lengths. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with five OBa4Pt2 octahedra, corners with four OBa4Pt square pyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt square pyramid, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and faces with two OBa4Pt square pyramids. The corner-sharing octahedra tilt angles range from 36–40°. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with three OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt2 octahedra, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. In the twelfth O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with five OBa4Pt2 octahedra, corners with four OBa4Pt square pyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 10–63°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt+3.33+ atom. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 33–41°. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 33–41°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt square pyramid, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 36–40°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twenty-first O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with three OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt2 octahedra, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 27–36°. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(Pt3O4)10 by Materials Project

Cd3(Pt3O4)10 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are thirteen inequivalent Pt+2.47+ sites. In the first Pt+2.47+ site, Pt+2.47+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 1.99–2.06 Å. In the second Pt+2.47+ site, Pt+2.47+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.06 Å) Pt–O bond lengths. In the third Pt+2.47+ site, Pt+2.47+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Pt–O bond lengths. In the fourth Pt+2.47+ site, Pt+2.47+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Pt–O bond lengths. In the fifth Pt+2.47+ site, Pt+2.47+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.04 Å) Pt–O bond lengths. In the sixth Pt+2.47+ site, Pt+2.47+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.04 Å) Pt–O bond lengths. In the seventh Pt+2.47+ site, Pt+2.47+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pt–O bond lengths. In the eighth Pt+2.47+ site, Pt+2.47+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.04 Å) Pt–O bond lengths. In the ninth Pt+2.47+ site, Pt+2.47+ is bonded in a square co-planar geometry to four O2- atoms. All Pt–O bond lengths are 2.04 Å. In the tenth Pt+2.47+ site, Pt+2.47+ is bonded in a square co-planar geometry to four O2- atoms. All Pt–O bond lengths are 2.04 Å. In the eleventh Pt+2.47+ site, Pt+2.47+ is bonded in a square co-planar geometry to four O2- atoms. All Pt–O bond lengths are 2.04 Å. In the twelfth Pt+2.47+ site, Pt+2.47+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Pt–O bond lengths are 2.01 Å. In the thirteenth Pt+2.47+ site, Pt+2.47+ is bonded in a square co-planar geometry to four O2- atoms. All Pt–O bond lengths are 2.01 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Cd–O bond lengths are 2.41 Å. In the second Cd2+ site, Cd2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.40 Å) and six longer (2.41 Å) Cd–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+2.47+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCdPt3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Pt+2.47+ atoms. In the third O2- site, O2- is bonded to three Pt+2.47+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCdPt3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Pt+2.47+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCdPt3 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Pt+2.47+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCdPt3 trigonal pyramids. In the sixth O2- site, O2- is bonded to three Pt+2.47+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCdPt3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Pt+2.47+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Pt+2.47+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Pt+2.47+ atoms. In the tenth O2- site, O2- is bonded to three Pt+2.47+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCdPt3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PtAu by Materials Project

Ba2PtAu crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are two shorter (3.34 Å) and one longer (3.39 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.35–3.51 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.35–3.49 Å. There are one shorter (3.41 Å) and two longer (3.44 Å) Ba–Au bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are two shorter (3.34 Å) and one longer (3.40 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.34–3.51 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.36–3.48 Å. There are one shorter (3.41 Å) and two longer (3.45 Å) Ba–Au bond lengths. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are two shorter (3.32 Å) and one longer (3.41 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.35–3.53 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. All Ba–Pt bond lengths are 3.40 Å. There are a spread of Ba–Au bond distances ranging from 3.39–3.47 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.43–3.46 Å. All Ba–Au bond lengths are 3.39 Å. In the eighth Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.43–3.46 Å. There are two shorter (3.38 Å) and two longer (3.39 Å) Ba–Au bond lengths. In the ninth Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are two shorter (3.39 Å) and two longer (3.41 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.39–3.47 Å. In the tenth Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are two shorter (3.32 Å) and one longer (3.41 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.35–3.53 Å. In the eleventh Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.36–3.47 Å. There are one shorter (3.42 Å) and two longer (3.45 Å) Ba–Au bond lengths. In the twelfth Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.35–3.48 Å. There are one shorter (3.42 Å) and two longer (3.45 Å) Ba–Au bond lengths. There are six inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.04 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.03 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.03 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.03 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.03 Å. In the sixth Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.02 Å. There are six inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the third Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the fourth Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the fifth Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the sixth Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8Sb14Pt17 by Materials Project

La8Pt17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.24–3.80 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to nine Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.46–3.81 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to eight Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.21–3.56 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.32–3.66 Å. There are seven inequivalent Pt+1.76- sites. In the first Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to three La3+ and four Sb+0.43+ atoms. There are three shorter (2.66 Å) and one longer (2.77 Å) Pt–Sb bond lengths. In the second Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four La3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pt–Pt bond lengths. There are two shorter (2.79 Å) and two longer (2.97 Å) Pt–Sb bond lengths. In the third Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four equivalent La3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.63–2.83 Å. In the fourth Pt+1.76- site, Pt+1.76- is bonded in a 4-coordinate geometry to four La3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are one shorter (3.01 Å) and two longer (3.04 Å) Pt–Pt bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.64–2.71 Å. In the fifth Pt+1.76- site, Pt+1.76- is bonded in a 12-coordinate geometry to three La3+, two equivalent Pt+1.76-, and three Sb+0.43+ atoms. There are one shorter (2.69 Å) and two longer (2.74 Å) Pt–Sb bond lengths. In the sixth Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four La3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.60–2.78 Å. In the seventh Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to five La3+ and five Sb+0.43+ atoms. There are one shorter (2.71 Å) and four longer (2.72 Å) Pt–Sb bond lengths. There are six inequivalent Sb+0.43+ sites. In the first Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the second Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the third Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the fourth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form a mixture of distorted edge and corner-sharing SbPt5 square pyramids. In the fifth Sb+0.43+ site, Sb+0.43+ is bonded in a 2-coordinate geometry to two equivalent Pt+1.76- atoms. In the sixth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form distorted corner-sharing SbPt5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8Sb14Pt17 by Materials Project

Pr8Pt17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to nine Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.44–3.85 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.57 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.33–3.65 Å. There are seven inequivalent Pt+1.76- sites. In the first Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to three Pr3+ and four Sb+0.43+ atoms. There are three shorter (2.66 Å) and one longer (2.76 Å) Pt–Sb bond lengths. In the second Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four Pr3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pt–Pt bond lengths. There are two shorter (2.78 Å) and two longer (2.94 Å) Pt–Sb bond lengths. In the third Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four equivalent Pr3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.62–2.81 Å. In the fourth Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four Pr3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are one shorter (2.99 Å) and two longer (3.03 Å) Pt–Pt bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.64–2.72 Å. In the fifth Pt+1.76- site, Pt+1.76- is bonded in a 12-coordinate geometry to three Pr3+, two equivalent Pt+1.76-, and three Sb+0.43+ atoms. There are one shorter (2.68 Å) and two longer (2.75 Å) Pt–Sb bond lengths. In the sixth Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four Pr3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.60–2.78 Å. In the seventh Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to five Pr3+ and five Sb+0.43+ atoms. There are one shorter (2.71 Å) and four longer (2.72 Å) Pt–Sb bond lengths. There are six inequivalent Sb+0.43+ sites. In the first Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the second Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the third Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the fourth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form a mixture of distorted edge and corner-sharing SbPt5 square pyramids. In the fifth Sb+0.43+ site, Sb+0.43+ is bonded in a 2-coordinate geometry to two equivalent Pt+1.76- atoms. In the sixth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form distorted corner-sharing SbPt5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSbPt5 by Materials Project

CePt5Sb crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to twelve Pt+1.20- atoms to form CePt12 cuboctahedra that share edges with six equivalent CePt12 cuboctahedra, edges with ten PtCe3Sb2Pt7 cuboctahedra, and faces with five PtCe3Sb2Pt7 cuboctahedra. There are a spread of Ce–Pt bond distances ranging from 3.13–3.30 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+1.20- atoms. There are a spread of Ce–Pt bond distances ranging from 3.08–3.63 Å. There are eight inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded to three Ce3+, seven Pt+1.20-, and two equivalent Sb3+ atoms to form distorted PtCe3Sb2Pt7 cuboctahedra that share corners with thirteen PtCe3Sb2Pt7 cuboctahedra, edges with two equivalent CePt12 cuboctahedra, edges with six PtCe3Sb2Pt7 cuboctahedra, a faceface with one CePt12 cuboctahedra, and faces with five PtCe3Sb2Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.69–2.83 Å. Both Pt–Sb bond lengths are 2.85 Å. In the second Pt+1.20- site, Pt+1.20- is bonded to three Ce3+, seven Pt+1.20-, and two equivalent Sb3+ atoms to form distorted PtCe3Sb2Pt7 cuboctahedra that share corners with ten PtCe3Sb2Pt7 cuboctahedra, edges with two equivalent CePt12 cuboctahedra, edges with four PtCe3Sb2Pt7 cuboctahedra, a faceface with one CePt12 cuboctahedra, and faces with nine PtCe3Sb2Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.68–2.86 Å. Both Pt–Sb bond lengths are 2.84 Å. In the third Pt+1.20- site, Pt+1.20- is bonded in a 12-coordinate geometry to three Ce3+, seven Pt+1.20-, and two equivalent Sb3+ atoms. There are two shorter (2.80 Å) and one longer (2.89 Å) Pt–Pt bond lengths. Both Pt–Sb bond lengths are 2.83 Å. In the fourth Pt+1.20- site, Pt+1.20- is bonded to three Ce3+, seven Pt+1.20-, and two equivalent Sb3+ atoms to form distorted PtCe3Sb2Pt7 cuboctahedra that share corners with ten PtCe3Sb2Pt7 cuboctahedra, edges with two equivalent CePt12 cuboctahedra, edges with six PtCe3Sb2Pt7 cuboctahedra, a faceface with one CePt12 cuboctahedra, and faces with eight equivalent PtCe3Sb2Pt7 cuboctahedra. There are two shorter (2.80 Å) and one longer (2.84 Å) Pt–Pt bond lengths. Both Pt–Sb bond lengths are 2.84 Å. In the fifth Pt+1.20- site, Pt+1.20- is bonded in a 4-coordinate geometry to three equivalent Ce3+, three Pt+1.20-, and one Sb3+ atom. The Pt–Sb bond length is 2.54 Å. In the sixth Pt+1.20- site, Pt+1.20- is bonded in a 4-coordinate geometry to three equivalent Ce3+, three Pt+1.20-, and one Sb3+ atom. The Pt–Sb bond length is 2.54 Å. In the seventh Pt+1.20- site, Pt+1.20- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and six Pt+1.20- atoms. In the eighth Pt+1.20- site, Pt+1.20- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and six Pt+1.20- atoms. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 1-coordinate geometry to seven Pt+1.20- atoms. In the second Sb3+ site, Sb3+ is bonded in a 1-coordinate geometry to seven Pt+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6In22Pt13 by Materials Project

Nd6Pt13In22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to six Pt and nine In atoms. There are a spread of Nd–Pt bond distances ranging from 3.06–3.58 Å. There are a spread of Nd–In bond distances ranging from 3.21–3.56 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to five Pt and five In atoms. There are a spread of Nd–Pt bond distances ranging from 2.86–3.31 Å. There are a spread of Nd–In bond distances ranging from 3.28–3.50 Å. In the third Nd site, Nd is bonded in a 2-coordinate geometry to four Pt and ten In atoms. There are two shorter (3.24 Å) and two longer (3.41 Å) Nd–Pt bond lengths. There are a spread of Nd–In bond distances ranging from 3.29–3.57 Å. There are seven inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.90 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Nd, one Pt, and five In atoms. The Pt–Pt bond length is 2.80 Å. There are a spread of Pt–In bond distances ranging from 2.76–3.04 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Nd and eight In atoms. There are a spread of Pt–In bond distances ranging from 2.79–3.15 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.80–2.92 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.77–2.89 Å. In the sixth Pt site, Pt is bonded to four equivalent Nd, two equivalent Pt, and six In atoms to form distorted face-sharing PtNd4In6Pt2 cuboctahedra. There are four shorter (2.91 Å) and two longer (3.11 Å) Pt–In bond lengths. In the seventh Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.86 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to one Nd and four Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to three Nd and four Pt atoms. In the third In site, In is bonded in a 11-coordinate geometry to four Nd, five Pt, and two equivalent In atoms. Both In–In bond lengths are 3.22 Å. In the fourth In site, In is bonded in a 5-coordinate geometry to one Nd, five Pt, and three In atoms. There are one shorter (3.30 Å) and two longer (3.31 Å) In–In bond lengths. In the fifth In site, In is bonded in a 3-coordinate geometry to two equivalent Nd, three Pt, and one In atom. The In–In bond length is 3.02 Å. In the sixth In site, In is bonded in a 3-coordinate geometry to three equivalent Nd and three equivalent Pt atoms. In the seventh In site, In is bonded in a 4-coordinate geometry to three Nd, four Pt, and two equivalent In atoms. Both In–In bond lengths are 3.21 Å. In the eighth In site, In is bonded in a 3-coordinate geometry to one Nd, four Pt, and six In atoms. There are one shorter (3.03 Å) and two longer (3.11 Å) In–In bond lengths. In the ninth In site, In is bonded in a 12-coordinate geometry to two equivalent Nd, four Pt, and two equivalent In atoms. In the tenth In site, In is bonded in a 4-coordinate geometry to three equivalent Nd, four Pt, and five In atoms. Both In–In bond lengths are 3.21 Å. In the eleventh In site, In is bonded in a 4-coordinate geometry to one Nd, four Pt, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5Pt11 by Materials Project

Pt11In5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Pt+1.36- sites. In the first Pt+1.36- site, Pt+1.36- is bonded to seven Pt+1.36- and five In3+ atoms to form distorted PtIn5Pt7 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with fourteen PtIn4Pt8 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with thirteen PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.84–2.94 Å. There are a spread of Pt–In bond distances ranging from 2.85–2.88 Å. In the second Pt+1.36- site, Pt+1.36- is bonded to six Pt+1.36- and six In3+ atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn5Pt7 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with twelve PtIn4Pt8 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. All Pt–Pt bond lengths are 2.92 Å. There are two shorter (2.87 Å) and four longer (2.88 Å) Pt–In bond lengths. In the third Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with sixteen PtIn4Pt8 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with fourteen PtIn5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.85–2.92 Å. All Pt–In bond lengths are 2.85 Å. In the fourth Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with eight PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with sixteen PtIn5Pt7 cuboctahedra, faces with two equivalent InPt12 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.94 Å) Pt–Pt bond lengths. There are two shorter (2.80 Å) and two longer (2.87 Å) Pt–In bond lengths. In the fifth Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve PtIn4Pt8 cuboctahedra, edges with six equivalent InPt12 cuboctahedra, edges with fourteen PtIn5Pt7 cuboctahedra, faces with three equivalent InPt12 cuboctahedra, and faces with fourteen PtIn5Pt7 cuboctahedra. Both Pt–Pt bond lengths are 2.81 Å. There are a spread of Pt–In bond distances ranging from 2.77–2.89 Å. In the sixth Pt+1.36- site, Pt+1.36- is bonded to six Pt+1.36- and six In3+ atoms to form distorted PtIn6Pt6 cuboctahedra that share corners with twelve PtIn4Pt8 cuboctahedra, edges with two equivalent InPt12 cuboctahedra, edges with fourteen PtIn5Pt7 cuboctahedra, a faceface with one InPt12 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. There are a spread of Pt–In bond distances ranging from 2.78–2.98 Å. In the seventh Pt+1.36- site, Pt+1.36- is bonded to eight Pt+1.36- and four equivalent In3+ atoms to form PtIn4Pt8 cuboctahedra that share corners with ten PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with sixteen PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with fourteen PtIn5Pt7 cuboctahedra. All Pt–In bond lengths are 2.94 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to twelve Pt+1.36- atoms to form InPt12 cuboctahedra that share corners with six equivalent InPt12 cuboctahedra, edges with twenty-two PtIn5Pt7 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with twelve PtIn5Pt7 cuboctahedra. In the second In3+ site, In3+ is bonded in a distorted q6 geometry to ten Pt+1.36- atoms. In the third In3+ site, In3+ is bonded in a body-centered cubic geometry to eight Pt+1.36- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5(In2Pt)2 by Materials Project

Ce5(PtIn2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Ce–Pt bond lengths are 2.99 Å. There are a spread of Ce–In bond distances ranging from 3.35–3.41 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four Pt and six In atoms. There are two shorter (3.02 Å) and two longer (3.04 Å) Ce–Pt bond lengths. There are four shorter (3.42 Å) and two longer (3.45 Å) Ce–In bond lengths. In the third Ce site, Ce is bonded in a 4-coordinate geometry to four Pt and six In atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Ce–Pt bond lengths. There are four shorter (3.42 Å) and two longer (3.45 Å) Ce–In bond lengths. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Ce–Pt bond lengths are 2.99 Å. There are a spread of Ce–In bond distances ranging from 3.35–3.41 Å. In the fifth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Ce–Pt bond lengths are 2.99 Å. There are a spread of Ce–In bond distances ranging from 3.33–3.43 Å. In the sixth Ce site, Ce is bonded in a distorted body-centered cubic geometry to eight In atoms. There are a spread of Ce–In bond distances ranging from 3.29–3.39 Å. In the seventh Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Ce–Pt bond lengths are 2.98 Å. There are a spread of Ce–In bond distances ranging from 3.33–3.43 Å. In the eighth Ce site, Ce is bonded in a 4-coordinate geometry to four Pt and six In atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Ce–Pt bond lengths. There are a spread of Ce–In bond distances ranging from 3.42–3.46 Å. In the ninth Ce site, Ce is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.30 Å) and four longer (3.37 Å) Ce–In bond lengths. In the tenth Ce site, Ce is bonded in a 4-coordinate geometry to four Pt and six In atoms. There are two shorter (3.01 Å) and two longer (3.02 Å) Ce–Pt bond lengths. There are a spread of Ce–In bond distances ranging from 3.42–3.46 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to six Ce and three In atoms. There are a spread of Pt–In bond distances ranging from 2.97–3.45 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to six Ce and three In atoms. There are two shorter (2.98 Å) and one longer (3.46 Å) Pt–In bond lengths. In the third Pt site, Pt is bonded in a 8-coordinate geometry to six Ce and three In atoms. There are two shorter (2.98 Å) and one longer (3.45 Å) Pt–In bond lengths. In the fourth Pt site, Pt is bonded in a 8-coordinate geometry to six Ce and three In atoms. There are a spread of Pt–In bond distances ranging from 2.97–3.45 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to eight Ce, two Pt, and one In atom. The In–In bond length is 3.24 Å. In the second In site, In is bonded in a 11-coordinate geometry to eight Ce, two Pt, and one In atom. The In–In bond length is 3.24 Å. In the third In site, In is bonded in a 10-coordinate geometry to eight Ce, one Pt, and one In atom. The In–In bond length is 3.27 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to eight Ce, one Pt, and one In atom. The In–In bond length is 3.27 Å. In the fifth In site, In is bonded in a 10-coordinate geometry to eight Ce, one Pt, and one In atom. In the sixth In site, In is bonded in a 11-coordinate geometry to eight Ce, two Pt, and one In atom. In the seventh In site, In is bonded in a 11-coordinate geometry to eight Ce, two Pt, and one In atom. In the eighth In site, In is bonded in a 10-coordinate geometry to eight Ce, one Pt, and one In atom.

36 MATERIALS SCIENCE↗