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DOE OSTI2020

Materials Data on Te40Rh31 by Materials Project

Rh31Te40 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.64–2.81 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. There are a spread of Rh–Rh bond distances ranging from 2.78–3.02 Å. There are a spread of Rh–Te bond distances ranging from 2.61–2.94 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.55–2.88 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and four Te atoms. There are a spread of Rh–Rh bond distances ranging from 2.71–3.24 Å. There are a spread of Rh–Te bond distances ranging from 2.56–2.75 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 3.06 Å. There are a spread of Rh–Te bond distances ranging from 2.70–2.80 Å. In the sixth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. The Rh–Rh bond length is 2.93 Å. There are a spread of Rh–Te bond distances ranging from 2.62–3.18 Å. In the seventh Rh site, Rh is bonded in a 3-coordinate geometry to two Rh and three Te atoms. The Rh–Rh bond length is 3.04 Å. There are a spread of Rh–Te bond distances ranging from 2.53–2.60 Å. In the eighth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.67–2.75 Å. In the ninth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 2.86 Å. There are a spread of Rh–Te bond distances ranging from 2.61–2.88 Å. In the tenth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. The Rh–Rh bond length is 2.92 Å. There are a spread of Rh–Te bond distances ranging from 2.67–3.16 Å. In the eleventh Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 2.85 Å. There are a spread of Rh–Te bond distances ranging from 2.58–2.71 Å. In the twelfth Rh site, Rh is bonded in a 3-coordinate geometry to two Rh and three Te atoms. The Rh–Rh bond length is 2.68 Å. There are a spread of Rh–Te bond distances ranging from 2.52–2.61 Å. In the thirteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.55–2.82 Å. In the fourteenth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.62–2.95 Å. In the fifteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.77 Å. In the sixteenth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.65–3.05 Å. In the seventeenth Rh site, Rh is bonded in a 4-coordinate geometry to two Rh and four Te atoms. The Rh–Rh bond length is 3.02 Å. There are a spread of Rh–Te bond distances ranging from 2.54–2.70 Å. In the eighteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.84 Å. In the nineteenth Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. There are one shorter (2.98 Å) and one longer (3.02 Å) Rh–Rh bond lengths. There are a spread of Rh–Te bond distances ranging from 2.59–3.33 Å. In the twentieth Rh site, Rh is bonded in a distorted rectangular see-saw-like geometry to two Rh and four Te atoms. The Rh–Rh bond length is 3.05 Å. There are a spread of Rh–Te bond distances ranging from 2.56–2.71 Å. In the twenty-first Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. The Rh–Rh bond length is 2.90 Å. There are a spread of Rh–Te bond distances ranging from 2.57–3.30 Å. In the twenty-second Rh site, Rh is bonded in a 4-coordinate geometry to two Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.60–3.12 Å. In the twenty-third Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.66–3.03 Å. In the twenty-fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.75 Å. In the twenty-fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.60–2.81 Å. In the twenty-sixth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.75 Å. In the twenty-seventh Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.68 Å. In the twenty-eighth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.62–2.82 Å. In the twenty-ninth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.63–3.27 Å. In the thirtieth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–3.18 Å. In the thirty-first Rh site, Rh is bonded in a 7-coordinate geometry to three Rh and four Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.74 Å. There are forty inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the third Te site, Te is bonded in a 3-coordinate geometry to four Rh atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fifth Te site, Te is bonded in a 2-coordinate geometry to three Rh atoms. In the sixth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh and one Te atom. The Te–Te bond length is 3.14 Å. In the eighth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the ninth Te site, Te is bonded in a 6-coordinate geometry to four Rh and two Te atoms. The Te–Te bond length is 3.16 Å. In the tenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the eleventh Te site, Te is bonded in a 2-coordinate geometry to three Rh and one Te atom. The Te–Te bond length is 3.08 Å. In the twelfth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fourteenth Te site, Te is bonded in a 6-coordinate geometry to six Rh atoms. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to three Rh and one Te atom. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the seventeenth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the eighteenth Te site, Te is bonded in a 5-coordinate geometry to five Rh and one Te atom. In the nineteenth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the twentieth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-second Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the twenty-third Te site, Te is bonded in a 3-coordinate geometry to four Rh atoms. In the twenty-fourth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-fifth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-sixth Te site, Te is bonded in a 2-coordinate geometry to three Rh and one Te atom. The Te–Te bond length is 2.98 Å. In the twenty-seventh Te site, Te is bonded in a 6-coordinate geometry to six Rh atoms. In the twenty-eighth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-ninth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirtieth Te site, Te is bonded in a 2-coordinate geometry to two Rh and one Te atom. In the thirty-first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-second Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirty-third Te site, Te is bonded in a distorted water-like geometry to two Rh atoms. In the thirty-fourth Te site, Te is bonded in a distorted tetrahedral geometry to four Rh atoms. In the thirty-fifth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the thirty-sixth Te site, Te is bonded in a 2-coordinate geometry to three Rh atoms. In the thirty-seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-eighth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-ninth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fortieth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc15(In5Rh2)4 by Materials Project

Sc15(Rh2In5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are thirty inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (2.97 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.41 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.41 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.98 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.41 Å. In the fourth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.11–3.40 Å. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (3.05 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.10–3.37 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (3.10 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.10–3.38 Å. In the seventh Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.11–3.41 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.40 Å. In the ninth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.41 Å. In the tenth Sc site, Sc is bonded in a 3-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.79 Å) and one longer (2.98 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.38 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (3.01 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.14–3.40 Å. In the twelfth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.42 Å. In the thirteenth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.42 Å. In the fourteenth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.42 Å. In the fifteenth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (3.06 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.11–3.36 Å. In the sixteenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the seventeenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.43 Å. In the eighteenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.43 Å. In the nineteenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.45 Å. In the twentieth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.78 Å) and one longer (3.04 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.40 Å. In the twenty-first Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.79 Å) and one longer (3.14 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.41 Å. In the twenty-second Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.03–3.43 Å. In the twenty-third Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the twenty-fourth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.11–3.42 Å. In the twenty-fifth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.06–3.40 Å. In the twenty-sixth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.07–3.42 Å. In the twenty-seventh Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the twenty-eighth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the twenty-ninth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.22 Å. In the thirtieth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.77 Å) and one longer (3.12 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.39 Å. There are eleven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–In bond distances ranging from 2.88–2.96 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Rh–In bond lengths. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–In bond distances ranging from 2.87–2.94 Å. In the sixth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are a spread of Rh–In bond distances ranging from 2.70–2.73 Å. In the seventh Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are two shorter (2.73 Å) and four longer (2.74 Å) Rh–In bond lengths. In the eighth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. All Rh–In bond lengths are 2.73 Å. In the ninth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are four shorter (2.73 Å) and two longer (2.74 Å) Rh–In bond lengths. In the tenth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are a spread of Rh–In bond distances ranging from 2.72–2.74 Å. In the eleventh Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. All Rh–In bond lengths are 2.72 Å. There are twenty inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sc, three Rh, and one In atom. The In–In bond length is 2.87 Å. In the second In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.93–3.37 Å. In the third In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.94–3.36 Å. In the fourth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.94–3.36 Å. In the fifth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.92–3.36 Å. In the sixth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.91–3.36 Å. In the seventh In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.94–3.36 Å. In the eighth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.95–3.36 Å. In the ninth In site, In is bonded in a 1-coordinate geometry to three Sc, two Rh, and three In atoms. There are one shorter (2.95 Å) and one longer (3.38 Å) In–In bond lengths. In the tenth In site, In is bonded in a 10-coordinate geometry to six Sc, three Rh, and one In atom. The In–In bond length is 2.89 Å. In the eleventh In site, In is bonded in a 10-coordinate geometry to six Sc, three Rh, and one In atom. The In–In bond length is 2.89 Å. In the twelfth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.96 Å) and one longer (3.26 Å) In–In bond lengths. In the thirteenth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.96 Å) and one longer (3.26 Å) In–In bond lengths. In the fourteenth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.96 Å) and one longer (3.26 Å) In–In bond lengths. In the fifteenth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.93 Å) and one longer (3.25 Å) In–In bond lengths. In the sixteenth In site, In is bonded in a 9-coordinate geometry to six Sc and three In atoms. In the seventeenth In site, In is bonded in a 10-coordinate geometry to six Sc and four In atoms. The In–In bond length is 3.35 Å. In the eighteenth In site, In is bonded in a 10-coordinate geometry to six Sc and four In atoms. The In–In bond length is 3.35 Å. In the nineteenth In site, In is bonded in a 10-coordinate geometry to six Sc and four In atoms. The In–In bond length is 3.34 Å. In the twentieth In site, In is bonded in a 9-coordinate geometry to six Sc and three In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3B12Rh25 by Materials Project

Cr3Rh25B12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 2-coordinate geometry to one Rh and two B atoms. The Cr–Rh bond length is 2.71 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Cr–B bond lengths. In the second Cr site, Cr is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Cr–B bond lengths. In the third Cr site, Cr is bonded in a 2-coordinate geometry to one Rh and two B atoms. The Cr–Rh bond length is 2.71 Å. There are one shorter (2.22 Å) and one longer (2.28 Å) Cr–B bond lengths. There are twenty-five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to three B atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.20 Å) and one longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.20 Å. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.19 Å. In the fifth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.09–2.26 Å. In the sixth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.23 Å. In the seventh Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.25 Å. In the eighth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.23 Å. In the ninth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.18 Å. In the tenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.23 Å. In the eleventh Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.08–2.23 Å. In the twelfth Rh site, Rh is bonded in a 3-coordinate geometry to two Cr and three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.21 Å. In the thirteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.08–2.24 Å. In the fourteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.08–2.22 Å. In the fifteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.10 Å) and two longer (2.22 Å) Rh–B bond lengths. In the sixteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.24 Å. In the seventeenth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Rh–B bond lengths. In the eighteenth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. Both Rh–B bond lengths are 2.14 Å. In the nineteenth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Rh–B bond lengths. In the twentieth Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. Both Rh–B bond lengths are 2.18 Å. In the twenty-first Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. Both Rh–B bond lengths are 2.19 Å. In the twenty-second Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Rh–B bond lengths. In the twenty-third Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.11 Å) and one longer (2.16 Å) Rh–B bond lengths. In the twenty-fourth Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Rh–B bond lengths. In the twenty-fifth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.11 Å) and one longer (2.15 Å) Rh–B bond lengths. There are twelve inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to two Cr and four Rh atoms. In the third B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the fifth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the sixth B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the seventh B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the eighth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the ninth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the tenth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the eleventh B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the twelfth B site, B is bonded in a 6-coordinate geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(RhO2)16 by Materials Project

Sr3(RhO2)16 is Marcasite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.72 Å. There are sixteen inequivalent Rh+3.62+ sites. In the first Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.99–2.07 Å. In the second Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.95–2.07 Å. In the third Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.96–2.08 Å. In the fourth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the fifth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.09 Å. In the sixth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 2.00–2.08 Å. In the seventh Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the eighth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the ninth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.94–2.09 Å. In the tenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the eleventh Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the twelfth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the thirteenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the fourteenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Rh–O bond distances ranging from 1.96–2.08 Å. In the fifteenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Rh–O bond distances ranging from 1.95–2.07 Å. In the sixteenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form distorted corner-sharing OSrRh3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the eleventh O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.62+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.62+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the twenty-second O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form distorted corner-sharing OSrRh3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Rh8O27 by Materials Project

Ba9Rh8O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.34 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.37 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six RhO6 octahedra, faces with two BaO12 cuboctahedra, and faces with five RhO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Ba–O bond distances ranging from 2.71–3.18 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.22 Å. In the eighth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. In the ninth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.43 Å. In the tenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. In the eleventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.27 Å. In the twelfth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ba–O bond distances ranging from 2.87–3.31 Å. In the thirteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.09 Å. In the fourteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. In the fifteenth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. In the sixteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.33 Å. In the seventeenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.36 Å. In the eighteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.39 Å. There are sixteen inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.89–2.10 Å. In the second Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Rh–O bond distances ranging from 2.00–2.06 Å. In the third Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.00–2.05 Å. In the fourth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.02–2.05 Å. In the fifth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the sixth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.92–2.08 Å. In the seventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the eighth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the ninth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.99–2.05 Å. In the tenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the eleventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with three BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Rh–O bond distances ranging from 1.93–2.07 Å. In the twelfth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the thirteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.92–2.09 Å. In the fourteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Rh–O bond distances ranging from 2.00–2.04 Å. In the fifteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.90–2.11 Å. In the sixteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 1.92–2.06 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded to four Ba and one Rh atom to form distorted OBa4Rh trigonal bipyramids that share corners with four OBa4Rh2 octahedra, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with two OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the second O site, O is bonded in a 1-coordinate geometry to four Ba and one Rh atom. In the third O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with three OBa4Rh2 octahedra, faces with two OBa4Rh2 octahedra, and faces with two OBa4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–57°. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and one Rh atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to three Ba and two Rh atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Ba and two Rh atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-first O site, O is bonded to three Ba and two Rh atoms to form distorted corner-sharing OBa3Rh2 square pyramids. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-sixth O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with three OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the twenty-seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(RhO2)14 by Materials Project

Ba3(RhO2)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.00 Å. In the third 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 2.77–3.19 Å. There are fourteen inequivalent Rh+3.57+ sites. In the first Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.98–2.10 Å. In the second Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.96–2.07 Å. In the third Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Rh–O bond distances ranging from 1.99–2.11 Å. In the fourth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Rh–O bond distances ranging from 1.94–2.11 Å. In the fifth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.95–2.10 Å. In the sixth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Rh–O bond distances ranging from 1.95–2.11 Å. In the seventh Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 2.00–2.09 Å. In the eighth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.10 Å. In the ninth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.10 Å. In the tenth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.09 Å. In the eleventh Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.95–2.09 Å. In the twelfth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the thirteenth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.09 Å. In the fourteenth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.96–2.08 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Rh+3.57+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Rh+3.57+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the nineteenth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4B12Rh17 by Materials Project

Sc4Rh17B12 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and six B atoms. There are a spread of Sc–Rh bond distances ranging from 2.66–3.33 Å. There are a spread of Sc–B bond distances ranging from 2.70–2.89 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Sc–B bond lengths. In the third Sc site, Sc is bonded in a 3-coordinate geometry to twelve Rh and six B atoms. There are a spread of Sc–Rh bond distances ranging from 2.71–3.10 Å. There are a spread of Sc–B bond distances ranging from 2.67–2.99 Å. In the fourth Sc site, Sc is bonded in a 2-coordinate geometry to one Rh and one B atom. The Sc–Rh bond length is 2.71 Å. The Sc–B bond length is 2.63 Å. There are seventeen inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Sc and three B atoms. There are a spread of Rh–B bond distances ranging from 2.12–2.18 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.36 Å. In the third Rh site, Rh is bonded in a 3-coordinate geometry to one Sc and three B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.17 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.24 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.24 Å. In the sixth Rh site, Rh is bonded in a 3-coordinate geometry to one Sc and three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.16 Å. In the seventh Rh site, Rh is bonded in a 6-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.19–2.27 Å. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to two Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.18 Å. In the ninth Rh site, Rh is bonded in a 4-coordinate geometry to two Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.13–2.22 Å. In the tenth Rh site, Rh is bonded in a 5-coordinate geometry to two Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.33 Å. In the eleventh Rh site, Rh is bonded in a 5-coordinate geometry to two Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.12–2.36 Å. In the twelfth Rh site, Rh is bonded in a distorted trigonal pyramidal geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.13–2.16 Å. In the thirteenth Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.19 Å. In the fourteenth Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.28 Å. In the fifteenth Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.42 Å. In the sixteenth Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.23 Å. In the seventeenth Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.25 Å. There are twelve inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Sc and six Rh atoms. In the second B site, B is bonded in a 7-coordinate geometry to one Sc, five Rh, and one B atom. The B–B bond length is 1.87 Å. In the third B site, B is bonded in a 6-coordinate geometry to two equivalent Sc and six Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to five Rh and one B atom. In the fifth B site, B is bonded in a 8-coordinate geometry to two Sc and six Rh atoms. In the sixth B site, B is bonded in a 6-coordinate geometry to two Sc and five Rh atoms. In the seventh B site, B is bonded in a 6-coordinate geometry to two Sc and five Rh atoms. In the eighth B site, B is bonded in a 6-coordinate geometry to two Sc and five Rh atoms. In the ninth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the tenth B site, B is bonded in a 6-coordinate geometry to five Rh and one B atom. The B–B bond length is 1.89 Å. In the eleventh B site, B is bonded in a 7-coordinate geometry to one Sc, five Rh, and one B atom. In the twelfth B site, B is bonded in a 8-coordinate geometry to two Sc and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be46Rh7 by Materials Project

Be46Rh7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Be sites. In the first Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Rh atoms. There are six shorter (2.44 Å) and six longer (2.49 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.52 Å. In the second Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.44–2.50 Å. All Be–Rh bond lengths are 2.52 Å. In the third Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.38–2.50 Å. All Be–Rh bond lengths are 2.51 Å. In the fourth Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.44–2.49 Å. All Be–Rh bond lengths are 2.52 Å. In the fifth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.39–2.49 Å. All Be–Rh bond lengths are 2.52 Å. In the sixth Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.43–2.50 Å. All Be–Rh bond lengths are 2.51 Å. In the seventh Be site, Be is bonded to nine Be and three equivalent Rh atoms to form distorted BeBe9Rh3 cuboctahedra that share corners with six equivalent BeBe10Rh2 cuboctahedra, edges with six equivalent BeBe9Rh3 cuboctahedra, and faces with ten BeBe10Rh2 cuboctahedra. There are three shorter (2.13 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.44 Å. In the eighth Be site, Be is bonded to nine Be and three equivalent Rh atoms to form distorted BeBe9Rh3 cuboctahedra that share corners with six equivalent BeBe10Rh2 cuboctahedra, edges with six equivalent BeBe9Rh3 cuboctahedra, and faces with ten BeBe10Rh2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.15 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.44 Å. In the ninth Be site, Be is bonded to nine Be and three equivalent Rh atoms to form distorted BeBe9Rh3 cuboctahedra that share corners with six equivalent BeBe10Rh2 cuboctahedra, edges with six equivalent BeBe9Rh3 cuboctahedra, and faces with ten BeBe10Rh2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.44 Å. In the tenth Be site, Be is bonded to nine Be and three equivalent Rh atoms to form distorted BeBe9Rh3 cuboctahedra that share corners with six equivalent BeBe10Rh2 cuboctahedra, edges with six equivalent BeBe9Rh3 cuboctahedra, and faces with ten BeBe10Rh2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.15 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.44 Å. In the eleventh Be site, Be is bonded to nine Be and three equivalent Rh atoms to form distorted BeBe9Rh3 cuboctahedra that share corners with six equivalent BeBe10Rh2 cuboctahedra, edges with six equivalent BeBe9Rh3 cuboctahedra, and faces with ten BeBe10Rh2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.44 Å. In the twelfth Be site, Be is bonded to nine Be and three equivalent Rh atoms to form distorted BeBe9Rh3 cuboctahedra that share corners with six equivalent BeBe10Rh2 cuboctahedra, edges with six equivalent BeBe9Rh3 cuboctahedra, and faces with ten BeBe10Rh2 cuboctahedra. There are three shorter (2.13 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Rh bond lengths are 2.44 Å. In the thirteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.07–2.28 Å. Both Be–Rh bond lengths are 2.52 Å. In the fourteenth Be site, Be is bonded in a 11-coordinate geometry to nine Be and two equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.08–2.33 Å. Both Be–Rh bond lengths are 2.52 Å. In the fifteenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Rh atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.31 Å. There are one shorter (2.38 Å) and two longer (2.49 Å) Be–Rh bond lengths. In the sixteenth Be site, Be is bonded in a 11-coordinate geometry to nine Be and two equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.08–2.33 Å. Both Be–Rh bond lengths are 2.52 Å. In the seventeenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Rh atoms. There are a spread of Be–Be bond distances ranging from 2.07–2.31 Å. There are one shorter (2.39 Å) and two longer (2.49 Å) Be–Rh bond lengths. In the eighteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Rh atoms. There are a spread of Be–Be bond distances ranging from 2.07–2.27 Å. Both Be–Rh bond lengths are 2.52 Å. In the nineteenth Be site, Be is bonded in a 1-coordinate geometry to seven Be and one Rh atom. The Be–Be bond length is 2.19 Å. The Be–Rh bond length is 2.32 Å. In the twentieth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Rh atom. The Be–Be bond length is 2.12 Å. The Be–Rh bond length is 2.34 Å. In the twenty-first Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Rh atoms. The Be–Be bond length is 2.14 Å. There are one shorter (2.35 Å) and three longer (2.64 Å) Be–Rh bond lengths. In the twenty-second Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Rh atom. The Be–Rh bond length is 2.34 Å. In the twenty-third Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Rh atoms. There are one shorter (2.35 Å) and three longer (2.64 Å) Be–Rh bond lengths. In the twenty-fourth Be site, Be is bonded in a 1-coordinate geometry to seven Be and one Rh atom. The Be–Rh bond length is 2.31 Å. In the twenty-fifth Be site, Be is bonded to ten Be and two Rh atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Rh2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.40 Å) and one longer (2.41 Å) Be–Rh bond lengths. In the twenty-sixth Be site, Be is bonded to ten Be and two Rh atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Rh2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Be–Be bond lengths. There are one shorter (2.39 Å) and one longer (2.41 Å) Be–Rh bond lengths. In the twenty-seventh Be site, Be is bonded to ten Be and two Rh atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Rh2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Be–Be bond lengths. There are one shorter (2.39 Å) and one longer (2.40 Å) Be–Rh bond lengths. In the twenty-eighth Be site, Be is bonded in a 6-coordinate geometry to six Be atoms. There are seven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to sixteen Be atoms. In the second Rh site, Rh is bonded in a 1-coordinate geometry to sixteen Be atoms. In the third Rh site, Rh is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fourth Rh site, Rh is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fifth Rh site, Rh is bonded in a 1-coordinate geometry to sixteen Be atoms. In the sixth Rh site, Rh is bonded in a 1-coordinate geometry to sixteen Be atoms. In the seventh Rh site, Rh is bonded in a 12-coordinate geometry to twelve Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeBi2(Rh2O5)3 by Materials Project

CeBi2(Rh2O5)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.46 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. There are twelve inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the second Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.02–2.11 Å. In the third Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. In the fourth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the fifth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the sixth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the seventh Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.11 Å. In the eighth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Rh–O bond distances ranging from 2.01–2.10 Å. In the ninth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Rh–O bond distances ranging from 2.01–2.10 Å. In the tenth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.11 Å. In the eleventh Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. In the twelfth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.55 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.55 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.55 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.54 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Rh+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Rh+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rh+3.50+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rh+3.50+ and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rh+3.50+ and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Rh+3.50+ and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two equivalent Rh+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rh+3.50+ and one Bi3+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two equivalent Rh+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two Rh+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B11Rh18 by Materials Project

Rh18B11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Rh sites. In the first Rh site, Rh is bonded to four B atoms to form distorted edge-sharing RhB4 tetrahedra. There are a spread of Rh–B bond distances ranging from 2.17–2.25 Å. In the second Rh site, Rh is bonded to four B atoms to form distorted edge-sharing RhB4 tetrahedra. There are a spread of Rh–B bond distances ranging from 2.17–2.26 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.47 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to four B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.47 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four B atoms. There are a spread of Rh–B bond distances ranging from 2.04–2.36 Å. In the sixth Rh site, Rh is bonded in a 3-coordinate geometry to four B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.39 Å. In the seventh Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.16 Å) and two longer (2.22 Å) Rh–B bond lengths. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to four B atoms. There are a spread of Rh–B bond distances ranging from 2.18–2.26 Å. In the ninth Rh site, Rh is bonded in a distorted water-like geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.09–2.89 Å. In the tenth Rh site, Rh is bonded in a distorted T-shaped geometry to four B atoms. There are a spread of Rh–B bond distances ranging from 2.09–2.87 Å. In the eleventh Rh site, Rh is bonded in a 4-coordinate geometry to four B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.46 Å. In the twelfth Rh site, Rh is bonded in a 4-coordinate geometry to four B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.47 Å. In the thirteenth Rh site, Rh is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.44 Å. In the fourteenth Rh site, Rh is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.45 Å. In the fifteenth Rh site, Rh is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Rh–B bond distances ranging from 2.12–2.25 Å. In the sixteenth Rh site, Rh is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.27 Å. In the seventeenth Rh site, Rh is bonded in a 4-coordinate geometry to five B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.70 Å. In the eighteenth Rh site, Rh is bonded in a 3-coordinate geometry to five B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.66 Å. There are eleven inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to eight Rh and one B atom. The B–B bond length is 1.90 Å. In the second B site, B is bonded in a 9-coordinate geometry to eight Rh and one B atom. In the third B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the fifth B site, B is bonded in a 8-coordinate geometry to seven Rh and one B atom. The B–B bond length is 1.96 Å. In the sixth B site, B is bonded in a 8-coordinate geometry to seven Rh and one B atom. The B–B bond length is 1.94 Å. In the seventh B site, B is bonded in a 7-coordinate geometry to seven Rh atoms. In the eighth B site, B is bonded in a 7-coordinate geometry to seven Rh atoms. In the ninth B site, B is bonded in a 9-coordinate geometry to seven Rh and two B atoms. The B–B bond length is 1.91 Å. In the tenth B site, B is bonded in a 8-coordinate geometry to seven Rh and one B atom. In the eleventh B site, B is bonded in a 7-coordinate geometry to six Rh and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn15B6Rh17 by Materials Project

Rh17Zn15B6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eleven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.56–2.72 Å. Both Rh–B bond lengths are 2.15 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to seven Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.65–2.72 Å. Both Rh–B bond lengths are 2.20 Å. In the third Rh site, Rh is bonded in a 2-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.75 Å) and four longer (2.78 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.21 Å. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.23 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.63–2.77 Å. Both Rh–B bond lengths are 2.15 Å. In the sixth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.72 Å. Both Rh–B bond lengths are 2.14 Å. In the seventh Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.81 Å. All Rh–B bond lengths are 2.25 Å. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.75 Å. All Rh–B bond lengths are 2.25 Å. In the ninth Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.59–2.72 Å. Both Rh–B bond lengths are 2.18 Å. In the tenth Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.70 Å. Both Rh–B bond lengths are 2.18 Å. In the eleventh Rh site, Rh is bonded in a distorted body-centered cubic geometry to eight Zn atoms. There are four shorter (2.63 Å) and four longer (2.64 Å) Rh–Zn bond lengths. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh atoms. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh atoms. In the third Zn site, Zn is bonded in a 10-coordinate geometry to eight Rh, one Zn, and one B atom. The Zn–Zn bond length is 2.56 Å. The Zn–B bond length is 2.66 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to six Rh and one B atom. The Zn–B bond length is 2.59 Å. In the fifth Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh, four Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.67–2.89 Å. The Zn–B bond length is 2.70 Å. In the sixth Zn site, Zn is bonded in a 6-coordinate geometry to six Rh, six Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.59–2.92 Å. The Zn–B bond length is 2.66 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh, one Zn, and one B atom. The Zn–B bond length is 2.51 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh, three Zn, and one B atom. Both Zn–Zn bond lengths are 2.89 Å. The Zn–B bond length is 2.51 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Rh and four equivalent Zn atoms. There are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and two equivalent Zn atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two equivalent Zn atoms. In the third B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc8B8As3Rh20 by Materials Project

Sc8Rh20B8As3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to ten Rh and three B atoms. There are a spread of Sc–Rh bond distances ranging from 2.76–2.99 Å. There are a spread of Sc–B bond distances ranging from 2.57–2.78 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to ten Rh and three B atoms. There are a spread of Sc–Rh bond distances ranging from 2.76–2.96 Å. There are a spread of Sc–B bond distances ranging from 2.67–2.90 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to ten Rh and three B atoms. There are a spread of Sc–Rh bond distances ranging from 2.75–2.97 Å. There are a spread of Sc–B bond distances ranging from 2.58–2.94 Å. In the fourth Sc site, Sc is bonded in a 7-coordinate geometry to ten Rh and three B atoms. There are a spread of Sc–Rh bond distances ranging from 2.77–2.96 Å. There are a spread of Sc–B bond distances ranging from 2.66–2.80 Å. There are eleven inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.29 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to four Sc and four B atoms. There are two shorter (2.24 Å) and two longer (2.30 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a 2-coordinate geometry to four Sc and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. In the fifth Rh site, Rh is bonded in a 2-coordinate geometry to four Sc, two equivalent B, and two equivalent As atoms. Both Rh–B bond lengths are 2.24 Å. Both Rh–As bond lengths are 2.62 Å. In the sixth Rh site, Rh is bonded in a 8-coordinate geometry to four Sc, two equivalent B, and two equivalent As atoms. Both Rh–B bond lengths are 2.29 Å. Both Rh–As bond lengths are 2.60 Å. In the seventh Rh site, Rh is bonded in a 2-coordinate geometry to four Sc, two equivalent B, and two equivalent As atoms. Both Rh–B bond lengths are 2.21 Å. Both Rh–As bond lengths are 2.66 Å. In the eighth Rh site, Rh is bonded in a 2-coordinate geometry to four Sc and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. In the ninth Rh site, Rh is bonded in a 2-coordinate geometry to four Sc, two equivalent B, and two equivalent As atoms. Both Rh–B bond lengths are 2.22 Å. Both Rh–As bond lengths are 2.63 Å. In the tenth Rh site, Rh is bonded in a 8-coordinate geometry to four Sc, two equivalent B, and two equivalent As atoms. Both Rh–B bond lengths are 2.28 Å. Both Rh–As bond lengths are 2.62 Å. In the eleventh Rh site, Rh is bonded in a 2-coordinate geometry to four Sc, two equivalent B, and two equivalent As atoms. Both Rh–B bond lengths are 2.22 Å. Both Rh–As bond lengths are 2.64 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Sc and six Rh atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Sc and six Rh atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Sc and six Rh atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to three Sc and six Rh atoms. There are two inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eight Rh atoms. In the second As site, As is bonded in a body-centered cubic geometry to eight Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6As19Rh30 by Materials Project

Sr6Rh30As19 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Rh and six As atoms. There are a spread of Sr–Rh bond distances ranging from 3.23–3.27 Å. There are a spread of Sr–As bond distances ranging from 3.12–3.16 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to seven Rh and six As atoms. There are a spread of Sr–Rh bond distances ranging from 3.24–3.47 Å. There are a spread of Sr–As bond distances ranging from 3.12–3.16 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded to one Rh and four As atoms to form distorted RhAs4Rh tetrahedra that share corners with six RhAs4Rh tetrahedra, edges with two equivalent RhAs4Rh2 tetrahedra, and a faceface with one RhAs4Rh2 tetrahedra. The Rh–Rh bond length is 2.89 Å. There are a spread of Rh–As bond distances ranging from 2.45–2.60 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr, two equivalent Rh, and four As atoms. Both Rh–Rh bond lengths are 2.85 Å. There are a spread of Rh–As bond distances ranging from 2.48–2.56 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr and four As atoms. There are a spread of Rh–As bond distances ranging from 2.48–2.57 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Rh–As bond lengths. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Rh–As bond lengths. In the sixth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr and four As atoms. There are a spread of Rh–As bond distances ranging from 2.48–2.57 Å. In the seventh Rh site, Rh is bonded in a 12-coordinate geometry to three Sr, five Rh, and four As atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Rh–Rh bond lengths. There are a spread of Rh–As bond distances ranging from 2.48–2.58 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr and four As atoms. There are a spread of Rh–As bond distances ranging from 2.49–2.55 Å. In the ninth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Sr and four As atoms. There are a spread of Rh–As bond distances ranging from 2.49–2.55 Å. In the tenth Rh site, Rh is bonded to two equivalent Rh and four As atoms to form a mixture of distorted face, edge, and corner-sharing RhAs4Rh2 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.41–2.55 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to two equivalent Sr and six Rh atoms. In the second As site, As is bonded in a 8-coordinate geometry to two equivalent Sr and six Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to two equivalent Sr and seven Rh atoms. In the seventh As site, As is bonded in a distorted octahedral geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Rh7 by Materials Project

La2Rh7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of La–Rh bond distances ranging from 3.05–3.44 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent La and six equivalent Rh atoms to form RhLa6Rh6 cuboctahedra that share corners with twelve equivalent RhLa5Rh7 cuboctahedra, edges with six equivalent RhLa6Rh6 cuboctahedra, and faces with eighteen equivalent RhLa5Rh7 cuboctahedra. All Rh–Rh bond lengths are 2.75 Å. In the second Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. There are a spread of Rh–Rh bond distances ranging from 2.65–3.08 Å. In the third Rh site, Rh is bonded to four La and eight Rh atoms to form RhLa4Rh8 cuboctahedra that share corners with sixteen RhLa5Rh7 cuboctahedra, edges with ten RhLa5Rh7 cuboctahedra, and faces with ten RhLa4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.67–2.70 Å. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. There are three shorter (2.67 Å) and three longer (2.69 Å) Rh–Rh bond lengths. In the fifth Rh site, Rh is bonded to four La and eight Rh atoms to form RhLa4Rh8 cuboctahedra that share corners with sixteen RhLa5Rh7 cuboctahedra, edges with ten RhLa5Rh7 cuboctahedra, and faces with ten RhLa4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.67–2.70 Å. In the sixth Rh site, Rh is bonded to four equivalent La and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhLa4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.67 Å. In the seventh Rh site, Rh is bonded to four equivalent La and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhLa4Rh8 cuboctahedra. Both Rh–Rh bond lengths are 2.69 Å. In the eighth Rh site, Rh is bonded to five La and seven Rh atoms to form distorted RhLa5Rh7 cuboctahedra that share corners with seventeen RhLa6Rh6 cuboctahedra, edges with eight RhLa4Rh8 cuboctahedra, and faces with fourteen RhLa6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr32In3Rh19 by Materials Project

Pr32Rh19In3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are thirteen inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to six Rh atoms. There are a spread of Pr–Rh bond distances ranging from 2.97–3.62 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to five Rh and one In atom. There are a spread of Pr–Rh bond distances ranging from 3.03–3.62 Å. The Pr–In bond length is 3.49 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Pr–Rh bond distances ranging from 2.90–3.24 Å. In the fourth Pr site, Pr is bonded in a 6-coordinate geometry to five Rh and one In atom. There are a spread of Pr–Rh bond distances ranging from 2.93–3.09 Å. The Pr–In bond length is 3.40 Å. In the fifth Pr site, Pr is bonded in a 6-coordinate geometry to five Rh and one In atom. There are a spread of Pr–Rh bond distances ranging from 2.93–3.16 Å. The Pr–In bond length is 3.36 Å. In the sixth Pr site, Pr is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Pr–Rh bond distances ranging from 2.90–3.25 Å. In the seventh Pr site, Pr is bonded in a 3-coordinate geometry to five Rh and one In atom. There are a spread of Pr–Rh bond distances ranging from 3.00–3.59 Å. The Pr–In bond length is 3.32 Å. In the eighth Pr site, Pr is bonded in a 3-coordinate geometry to five Rh and one In atom. There are a spread of Pr–Rh bond distances ranging from 3.01–3.60 Å. The Pr–In bond length is 3.33 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to four Rh and two In atoms. There are a spread of Pr–Rh bond distances ranging from 3.01–3.43 Å. There are one shorter (3.36 Å) and one longer (3.57 Å) Pr–In bond lengths. In the tenth Pr site, Pr is bonded in a 6-coordinate geometry to five Rh and one In atom. There are a spread of Pr–Rh bond distances ranging from 3.00–3.60 Å. The Pr–In bond length is 3.32 Å. In the eleventh Pr site, Pr is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.86 Å) and two longer (2.97 Å) Pr–Rh bond lengths. In the twelfth Pr site, Pr is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.90 Å) and two longer (2.95 Å) Pr–Rh bond lengths. In the thirteenth Pr site, Pr is bonded in a 4-coordinate geometry to four Rh atoms. There are a spread of Pr–Rh bond distances ranging from 2.87–2.96 Å. There are nine inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Pr atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Pr and one In atom. The Rh–In bond length is 3.51 Å. In the third Rh site, Rh is bonded in a 6-coordinate geometry to eight Pr atoms. In the fourth Rh site, Rh is bonded in a 6-coordinate geometry to eight Pr atoms. In the fifth Rh site, Rh is bonded in a 6-coordinate geometry to eight Pr atoms. In the sixth Rh site, Rh is bonded in a 6-coordinate geometry to eight Pr atoms. In the seventh Rh site, Rh is bonded in a 8-coordinate geometry to eight Pr and one In atom. The Rh–In bond length is 3.46 Å. In the eighth Rh site, Rh is bonded in a 10-coordinate geometry to ten Pr atoms. In the ninth Rh site, Rh is bonded in a 10-coordinate geometry to ten Pr atoms. There are two inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to eight Pr and two equivalent Rh atoms. In the second In site, In is bonded in a 12-coordinate geometry to ten Pr and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6P13Rh20 by Materials Project

U6Rh20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to ten Rh and six P atoms. There are a spread of U–Rh bond distances ranging from 3.03–3.35 Å. There are a spread of U–P bond distances ranging from 2.98–3.08 Å. In the second U site, U is bonded in a 12-coordinate geometry to ten Rh and six P atoms. There are a spread of U–Rh bond distances ranging from 3.05–3.38 Å. There are a spread of U–P bond distances ranging from 2.94–3.07 Å. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to one U, three Rh, and four P atoms. There are two shorter (2.76 Å) and one longer (2.83 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.24–2.52 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three U, five Rh, and four P atoms. There are two shorter (2.76 Å) and one longer (2.86 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.34–2.56 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four U, four Rh, and four P atoms. There are two shorter (2.76 Å) and two longer (2.78 Å) Rh–Rh bond lengths. There are three shorter (2.40 Å) and one longer (2.46 Å) Rh–P bond lengths. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent U and three equivalent P atoms. All Rh–P bond lengths are 2.33 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four U, four Rh, and four P atoms. There are a spread of Rh–P bond distances ranging from 2.41–2.46 Å. In the sixth Rh site, Rh is bonded in a 12-coordinate geometry to three U, five Rh, and four P atoms. Both Rh–Rh bond lengths are 2.82 Å. There are a spread of Rh–P bond distances ranging from 2.35–2.49 Å. In the seventh Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent U and three equivalent P atoms. All Rh–P bond lengths are 2.34 Å. In the eighth Rh site, Rh is bonded in a 3-coordinate geometry to one U, three Rh, and three P atoms. There are one shorter (2.35 Å) and two longer (2.53 Å) Rh–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent U and five Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Rh atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent U and five Rh atoms. In the fifth P site, P is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5Sn15Rh8 by Materials Project

Nd5Rh8Sn15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Rh and nine Sn atoms. There are two shorter (3.47 Å) and two longer (3.49 Å) Nd–Rh bond lengths. There are a spread of Nd–Sn bond distances ranging from 3.21–3.61 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to seven Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.20–3.39 Å. In the third Nd site, Nd is bonded in a 6-coordinate geometry to four Rh and nine Sn atoms. There are two shorter (3.41 Å) and two longer (3.54 Å) Nd–Rh bond lengths. There are a spread of Nd–Sn bond distances ranging from 3.18–3.57 Å. In the fourth Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Rh and seven Sn atoms. Both Nd–Rh bond lengths are 3.37 Å. There are a spread of Nd–Sn bond distances ranging from 3.22–3.39 Å. In the fifth Nd site, Nd is bonded in a 4-coordinate geometry to four Rh atoms. There are a spread of Nd–Rh bond distances ranging from 2.90–3.06 Å. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to four Nd and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.68–2.80 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.88 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to three Nd and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.68–2.96 Å. In the fourth Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.71–2.90 Å. In the fifth Rh site, Rh is bonded in a 7-coordinate geometry to two equivalent Nd and seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.86 Å. In the sixth Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.74–2.85 Å. In the seventh Rh site, Rh is bonded in a 7-coordinate geometry to two equivalent Nd and seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.71–2.88 Å. In the eighth Rh site, Rh is bonded in a 9-coordinate geometry to three Nd and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.68–2.90 Å. There are fifteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Nd and three Rh atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to three Nd, three Rh, and one Sn atom. The Sn–Sn bond length is 3.24 Å. In the third Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Nd and three Rh atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to three Nd, three Rh, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three Nd and three Rh atoms. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to three Nd, three Rh, and four Sn atoms. There are one shorter (3.18 Å) and two longer (3.21 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 3-coordinate geometry to three Nd and three Rh atoms. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to three Nd, three Rh, and four Sn atoms. The Sn–Sn bond length is 3.14 Å. In the ninth Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Nd and four Rh atoms. In the tenth Sn site, Sn is bonded in a 6-coordinate geometry to three Nd and four Rh atoms. In the eleventh Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Nd and four Rh atoms. In the twelfth Sn site, Sn is bonded in a 6-coordinate geometry to three Nd and four Rh atoms. In the thirteenth Sn site, Sn is bonded to four Rh and one Sn atom to form a mixture of distorted edge and corner-sharing SnSnRh4 tetrahedra. In the fourteenth Sn site, Sn is bonded in a 4-coordinate geometry to four Rh atoms. In the fifteenth Sn site, Sn is bonded to four Rh and one Sn atom to form a mixture of distorted edge and corner-sharing SnSnRh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGe3Rh5 by Materials Project

SmRh5Ge3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.16–3.23 Å. There are a spread of Sm–Ge bond distances ranging from 3.13–3.16 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.10–3.29 Å. There are four shorter (3.10 Å) and two longer (3.23 Å) Sm–Ge bond lengths. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.60 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.54 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.55 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.60 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.52 Å. In the sixth Rh site, Rh is bonded in a 2-coordinate geometry to two equivalent Sm, six Rh, and two Ge atoms. There are two shorter (2.74 Å) and four longer (2.85 Å) Rh–Rh bond lengths. Both Rh–Ge bond lengths are 2.47 Å. In the seventh Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.54 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Rh and four Ge atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Rh–Ge bond lengths. In the ninth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.61 Å) Rh–Ge bond lengths. In the tenth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.55 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm and six Rh atoms.

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