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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga17Rh10 by Materials Project

Rh10Ga17 crystallizes in the tetragonal P-4c2 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 eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.45–2.91 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to six Ga atoms. There are four shorter (2.46 Å) and two longer (2.73 Å) Rh–Ga bond lengths. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.56 Å) and four longer (2.64 Å) Rh–Ga bond lengths. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.45–2.99 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.55–2.66 Å. In the sixth Rh site, Rh is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.45–2.73 Å. In the seventh Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.49–2.75 Å. In the eighth Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.46–2.85 Å. In the ninth Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.48–2.79 Å. In the tenth Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.53–2.68 Å. In the eleventh Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.51–2.71 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to five Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the third Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to five Rh atoms. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to five Rh atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to five Rh atoms. In the eighth Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Rh12O29 by Materials Project

Rh12Bi6O29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent Rh+3.33+ sites. In the first Rh+3.33+ site, Rh+3.33+ 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 52–58°. There are a spread of Rh–O bond distances ranging from 1.96–2.11 Å. In the second Rh+3.33+ site, Rh+3.33+ 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 53–55°. There are a spread of Rh–O bond distances ranging from 1.93–2.10 Å. In the third Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.05–2.07 Å. In the fourth Rh+3.33+ site, Rh+3.33+ 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 52–58°. There are a spread of Rh–O bond distances ranging from 2.00–2.07 Å. In the fifth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.05–2.09 Å. In the sixth Rh+3.33+ site, Rh+3.33+ 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 52–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.11 Å. In the seventh Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.06–2.10 Å. In the eighth Rh+3.33+ site, Rh+3.33+ 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 53–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.14 Å. In the ninth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Rh–O bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.98 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form a mixture of edge and corner-sharing OBiRh3 trigonal pyramids. In the second O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBiRh3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.33+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.33+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.33+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Rh+3.33+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 trigonal pyramids that share corners with two OBi4 tetrahedra, corners with seven OBiRh3 trigonal pyramids, and an edgeedge with one OBi4 trigonal pyramid. In the tenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form distorted OBiRh3 tetrahedra that share corners with two equivalent OBi4 tetrahedra, a cornercorner with one OBiRh3 trigonal pyramid, and edges with two equivalent OBiRh3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.33+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBiRh3 tetrahedra, corners with four OBiRh3 trigonal pyramids, and an edgeedge with one OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form distorted OBiRh3 tetrahedra that share corners with three OBi4 tetrahedra, corners with four OBiRh3 trigonal pyramids, and edges with two OBiRh3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form distorted OBiRh3 trigonal pyramids that share corners with five OBi4 trigonal pyramids, an edgeedge with one OBiRh3 tetrahedra, and an edgeedge with one OBiRh3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.33+ atoms. In the eighteenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBiRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6P19Rh30 by Materials Project

Ca6Rh30P19 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six Rh and six P atoms to form distorted CaP6Rh6 cuboctahedra that share corners with four RhP4 tetrahedra, an edgeedge with one RhP4 tetrahedra, and faces with two equivalent CaP6Rh6 cuboctahedra. There are a spread of Ca–Rh bond distances ranging from 3.06–3.10 Å. There are a spread of Ca–P bond distances ranging from 2.98–3.02 Å. In the second Ca site, Ca is bonded to six Rh and six P atoms to form distorted CaP6Rh6 cuboctahedra that share corners with four RhP4 tetrahedra, an edgeedge with one RhP4 tetrahedra, and faces with two equivalent CaP6Rh6 cuboctahedra. There are a spread of Ca–Rh bond distances ranging from 3.07–3.11 Å. There are a spread of Ca–P bond distances ranging from 2.99–3.02 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.38–2.55 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four CaP6Rh6 cuboctahedra, corners with seven RhP4 tetrahedra, an edgeedge with one CaP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.32–2.47 Å. In the third Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four CaP6Rh6 cuboctahedra, corners with seven RhP4 tetrahedra, an edgeedge with one CaP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.35–2.51 Å. In the fourth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.34–2.51 Å. In the fifth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.34–2.51 Å. In the sixth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.36–2.49 Å. In the seventh Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.35–2.49 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.34–2.53 Å. In the ninth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.33–2.55 Å. In the tenth Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.37 Å) and four longer (2.55 Å) Rh–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to two equivalent Ca and six Rh atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to two equivalent Ca and six Rh atoms. In the seventh P site, P is bonded in a distorted octahedral geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Si19Rh30 by Materials Project

Sm6Rh30Si19 crystallizes in the trigonal P3 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 twelve Rh and six Si atoms. There are a spread of Sm–Rh bond distances ranging from 3.12–3.51 Å. There are a spread of Sm–Si bond distances ranging from 3.10–3.12 Å. In the second Sm site, Sm is bonded to six Rh and six Si atoms to form distorted SmSi6Rh6 cuboctahedra that share corners with two equivalent RhSmSi4 tetrahedra and faces with two equivalent SmSi6Rh6 cuboctahedra. There are a spread of Sm–Rh bond distances ranging from 3.11–3.13 Å. There are a spread of Sm–Si bond distances ranging from 3.10–3.12 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.49 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.51 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.52 Å. In the fourth Rh site, Rh is bonded to one Sm and four Si atoms to form distorted RhSmSi4 tetrahedra that share corners with two equivalent SmSi6Rh6 cuboctahedra and corners with four equivalent RhSmSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.33–2.44 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.67 Å. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Sm and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.53 Å. In the seventh Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.53 Å. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to three Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.51 Å. In the ninth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.50 Å. In the tenth Rh site, Rh is bonded in a 4-coordinate geometry to three Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.50 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6P19Rh30 by Materials Project

Yb6Rh30P19 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six Rh and six P atoms to form distorted YbP6Rh6 cuboctahedra that share corners with four RhP4 tetrahedra, an edgeedge with one RhP4 tetrahedra, and faces with two equivalent YbP6Rh6 cuboctahedra. There are a spread of Yb–Rh bond distances ranging from 3.05–3.07 Å. There are a spread of Yb–P bond distances ranging from 2.96–3.00 Å. In the second Yb site, Yb is bonded to six Rh and six P atoms to form distorted YbP6Rh6 cuboctahedra that share corners with four RhP4 tetrahedra, an edgeedge with one RhP4 tetrahedra, and faces with two equivalent YbP6Rh6 cuboctahedra. There are a spread of Yb–Rh bond distances ranging from 3.05–3.08 Å. There are a spread of Yb–P bond distances ranging from 2.96–2.99 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.39 Å) and four longer (2.54 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.35–2.48 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.35–2.48 Å. In the fourth Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four YbP6Rh6 cuboctahedra, corners with seven RhP4 tetrahedra, an edgeedge with one YbP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.30–2.46 Å. In the fifth Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four YbP6Rh6 cuboctahedra, corners with seven RhP4 tetrahedra, an edgeedge with one YbP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.35–2.49 Å. In the sixth Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.32–2.51 Å. In the seventh Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.32–2.51 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.32–2.52 Å. In the ninth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Yb and four P atoms. There are a spread of Rh–P bond distances ranging from 2.31–2.54 Å. In the tenth Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.38 Å) and four longer (2.54 Å) Rh–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Rh atoms. In the third P site, P is bonded in a 8-coordinate geometry to two equivalent Yb and six Rh atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to two equivalent Yb and six Rh atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Rh atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Rh atoms. In the seventh P site, P is bonded in a distorted octahedral geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLuTh2(BRh)16 by Materials Project

Th2LuY(RhB)16 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Th–Rh bond distances ranging from 3.00–3.20 Å. There are a spread of Th–B bond distances ranging from 3.04–3.19 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Th–Rh bond distances ranging from 3.00–3.21 Å. There are a spread of Th–B bond distances ranging from 3.04–3.20 Å. Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Lu–Rh bond distances ranging from 2.94–3.19 Å. There are a spread of Lu–B bond distances ranging from 3.04–3.16 Å. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Y–Rh bond distances ranging from 2.96–3.20 Å. There are a spread of Y–B bond distances ranging from 3.04–3.16 Å. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Lu, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.23–2.30 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Lu, one Y, and five B atoms. There are two shorter (2.22 Å) and three longer (2.23 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to three Th and five B atoms. There are four shorter (2.24 Å) and one longer (2.28 Å) Rh–B bond lengths. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Lu, and five B atoms. There are four shorter (2.23 Å) and one longer (2.31 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.25 Å. In the seventh Rh site, Rh is bonded in a 5-coordinate geometry to three Th and five B atoms. There are four shorter (2.24 Å) and one longer (2.28 Å) Rh–B bond lengths. In the eighth Rh site, Rh is bonded in a 5-coordinate geometry to one Lu, two equivalent Y, and five B atoms. There are four shorter (2.22 Å) and one longer (2.26 Å) Rh–B bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Lu, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Y, five Rh, and one B atom. The B–B bond length is 1.79 Å. In the third B site, B is bonded in a 6-coordinate geometry to three Th, five Rh, and one B atom. The B–B bond length is 1.77 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to one Lu, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Lu, five Rh, and one B atom. The B–B bond length is 1.79 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the seventh B site, B is bonded in a 6-coordinate geometry to two equivalent Lu, one Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the eighth B site, B is bonded in a 6-coordinate geometry to three Th, five Rh, and one B atom. The B–B bond length is 1.77 Å.

36 MATERIALS SCIENCE↗