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DOE OSTI2020

Materials Data on Nd8Sb14Rh17 by Materials Project

Nd8Rh17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to nine Rh and six Sb atoms. There are a spread of Nd–Rh bond distances ranging from 3.06–3.72 Å. There are a spread of Nd–Sb bond distances ranging from 3.27–3.37 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to nine Rh and eight Sb atoms. There are a spread of Nd–Rh bond distances ranging from 3.51–3.62 Å. There are four shorter (3.37 Å) and four longer (3.44 Å) Nd–Sb bond lengths. In the third Nd site, Nd is bonded in a 10-coordinate geometry to ten Rh and six Sb atoms. There are a spread of Nd–Rh bond distances ranging from 3.17–3.66 Å. There are four shorter (3.38 Å) and two longer (3.44 Å) Nd–Sb bond lengths. In the fourth Nd site, Nd is bonded in a 1-coordinate geometry to eight Rh and seven Sb atoms. There are a spread of Nd–Rh bond distances ranging from 3.19–3.65 Å. There are a spread of Nd–Sb bond distances ranging from 3.25–3.86 Å. There are seven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four Nd and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.63–2.68 Å. In the second Rh site, Rh is bonded in a 11-coordinate geometry to four Nd, three Rh, and four Sb atoms. There are one shorter (2.88 Å) and two longer (2.95 Å) Rh–Rh bond lengths. There are two shorter (2.67 Å) and two longer (2.70 Å) Rh–Sb bond lengths. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Nd, one Rh, and four Sb atoms. There are one shorter (2.55 Å) and three longer (2.65 Å) Rh–Sb bond lengths. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to four Nd and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.62–2.69 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Nd and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.62–2.67 Å. In the sixth Rh site, Rh is bonded in a 6-coordinate geometry to four Nd, one Rh, and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.58–2.70 Å. In the seventh Rh site, Rh is bonded in a 10-coordinate geometry to five Nd and five Sb atoms. There are four shorter (2.67 Å) and one longer (2.75 Å) Rh–Sb bond lengths. There are six inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to four Nd and five Rh atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to four Nd and five Rh atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Nd and five Rh atoms. In the fourth Sb site, Sb is bonded in a 7-coordinate geometry to three Nd and five Rh atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Nd and four Rh atoms. In the sixth Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Nd and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8Sb14Rh17 by Materials Project

Pr8Rh17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to nine Rh and six Sb atoms. There are a spread of Pr–Rh bond distances ranging from 3.11–3.72 Å. There are a spread of Pr–Sb bond distances ranging from 3.29–3.37 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to nine Rh and eight Sb atoms. There are a spread of Pr–Rh bond distances ranging from 3.46–3.67 Å. There are four shorter (3.38 Å) and four longer (3.48 Å) Pr–Sb bond lengths. In the third Pr site, Pr is bonded in a 4-coordinate geometry to ten Rh and six Sb atoms. There are a spread of Pr–Rh bond distances ranging from 3.18–3.69 Å. There are four shorter (3.39 Å) and two longer (3.40 Å) Pr–Sb bond lengths. In the fourth Pr site, Pr is bonded in a 1-coordinate geometry to eight Rh and seven Sb atoms. There are a spread of Pr–Rh bond distances ranging from 3.17–3.65 Å. There are a spread of Pr–Sb bond distances ranging from 3.26–3.81 Å. There are seven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Pr and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.61–2.68 Å. In the second Rh site, Rh is bonded in a 11-coordinate geometry to four Pr, three Rh, and four Sb atoms. There are two shorter (2.90 Å) and one longer (2.91 Å) Rh–Rh bond lengths. There are two shorter (2.69 Å) and two longer (2.71 Å) Rh–Sb bond lengths. In the third Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Pr, one Rh, and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.55–2.67 Å. In the fourth Rh site, Rh is bonded to four Pr and four Sb atoms to form a mixture of distorted face and edge-sharing RhPr4Sb4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.69 Å) Rh–Sb bond lengths. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Pr and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.63–2.66 Å. In the sixth Rh site, Rh is bonded in a 6-coordinate geometry to four Pr, one Rh, and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.59–2.69 Å. In the seventh Rh site, Rh is bonded in a 10-coordinate geometry to five Pr and five Sb atoms. There are four shorter (2.68 Å) and one longer (2.77 Å) Rh–Sb bond lengths. There are six inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to four Pr and five Rh atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to four Pr and five Rh atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Pr and five Rh atoms. In the fourth Sb site, Sb is bonded in a 7-coordinate geometry to three Pr, five Rh, and one Sb atom. The Sb–Sb bond length is 3.11 Å. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Pr and four Rh atoms. In the sixth Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Pr and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cd(RhO2)8 by Materials Project

Na3Cd(RhO2)8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.58 Å. There are eight inequivalent Rh+3.38+ sites. In the first Rh+3.38+ site, Rh+3.38+ 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 50–59°. There are a spread of Rh–O bond distances ranging from 2.02–2.07 Å. In the second Rh+3.38+ site, Rh+3.38+ 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 50–59°. There are a spread of Rh–O bond distances ranging from 2.02–2.12 Å. In the third Rh+3.38+ site, Rh+3.38+ 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 50–60°. There are a spread of Rh–O bond distances ranging from 2.04–2.11 Å. In the fourth Rh+3.38+ site, Rh+3.38+ 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 50–60°. There are a spread of Rh–O bond distances ranging from 2.04–2.07 Å. In the fifth Rh+3.38+ site, Rh+3.38+ 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 50–60°. There are a spread of Rh–O bond distances ranging from 2.05–2.10 Å. In the sixth Rh+3.38+ site, Rh+3.38+ 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 50–60°. There are a spread of Rh–O bond distances ranging from 2.05–2.12 Å. In the seventh Rh+3.38+ site, Rh+3.38+ 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 50–59°. There are a spread of Rh–O bond distances ranging from 2.03–2.07 Å. In the eighth Rh+3.38+ site, Rh+3.38+ 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 50–59°. There are a spread of Rh–O bond distances ranging from 2.03–2.07 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.50 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, three Rh+3.38+, and one Cd2+ atom to form distorted ONaCdRh3 trigonal bipyramids that share corners with four ONa2Rh3 square pyramids, corners with four ONaCdRh3 trigonal bipyramids, and edges with three ONa2Rh3 square pyramids. In the second O2- site, O2- is bonded to one Na1+, three Rh+3.38+, and one Cd2+ atom to form distorted ONaCdRh3 trigonal bipyramids that share corners with four ONa2Rh3 square pyramids, corners with four ONaCdRh3 trigonal bipyramids, and edges with three ONa2Rh3 square pyramids. In the third O2- site, O2- is bonded to two Na1+ and three Rh+3.38+ atoms to form a mixture of distorted edge and corner-sharing ONa2Rh3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Na1+ and three Rh+3.38+ atoms to form a mixture of distorted edge and corner-sharing ONa2Rh3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Rh+3.38+ and two equivalent Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.38+ atoms to form distorted ONa2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.38+ atoms to form distorted ONa2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Rh+3.38+ and two equivalent Cd2+ atoms to form distorted OCd2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.38+ atoms to form distorted ONa2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Rh+3.38+ and two equivalent Cd2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7(B7Rh10)2 by Materials Project

Ca7(Rh10B7)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to two Ca, twelve Rh, and six equivalent B atoms. There are one shorter (2.99 Å) and one longer (3.07 Å) Ca–Ca bond lengths. There are a spread of Ca–Rh bond distances ranging from 3.12–3.21 Å. There are four shorter (3.24 Å) and two longer (3.25 Å) Ca–B bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to one Ca, ten Rh, and six equivalent B atoms. There are a spread of Ca–Rh bond distances ranging from 3.03–3.29 Å. There are two shorter (2.95 Å) and four longer (3.22 Å) Ca–B bond lengths. In the third Ca site, Ca is bonded in a 12-coordinate geometry to two equivalent Ca, twelve Rh, and six equivalent B atoms. Both Ca–Ca bond lengths are 2.96 Å. There are four shorter (3.16 Å) and eight longer (3.17 Å) Ca–Rh bond lengths. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–B bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to two Ca, twelve Rh, and six equivalent B atoms. There are a spread of Ca–Rh bond distances ranging from 3.14–3.19 Å. There are four shorter (3.23 Å) and two longer (3.25 Å) Ca–B bond lengths. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to two Ca, twelve Rh, and six equivalent B atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Ca–Ca bond lengths. There are a spread of Ca–Rh bond distances ranging from 3.14–3.19 Å. There are four shorter (3.23 Å) and two longer (3.25 Å) Ca–B bond lengths. There are seven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent B atoms. All Rh–B bond lengths are 2.13 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.18 Å) and two longer (2.21 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Rh–B bond lengths. In the fifth Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.14 Å) and two longer (2.20 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. All Rh–B bond lengths are 2.18 Å. In the seventh Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Rh–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to three equivalent Ca and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms. All B–Rh bond lengths are 2.18 Å. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms. There are two shorter (3.23 Å) and one longer (3.26 Å) B–Ca bond lengths. Both B–Rh bond lengths are 2.18 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms. In the fifth B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy20In40Rh19 by Materials Project

Dy20Rh19In40 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Dy–Rh bond lengths are 2.98 Å. There are a spread of Dy–In bond distances ranging from 3.28–3.47 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Rh and eight In atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Dy–Rh bond lengths. There are a spread of Dy–In bond distances ranging from 3.34–3.36 Å. In the third Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Rh and five In atoms. Both Dy–Rh bond lengths are 2.91 Å. There are a spread of Dy–In bond distances ranging from 3.12–3.42 Å. In the fourth Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Rh and seven In atoms. Both Dy–Rh bond lengths are 2.93 Å. There are a spread of Dy–In bond distances ranging from 3.13–3.46 Å. In the fifth Dy site, Dy is bonded in a 3-coordinate geometry to four Rh and ten In atoms. There are a spread of Dy–Rh bond distances ranging from 3.06–3.62 Å. There are a spread of Dy–In bond distances ranging from 3.18–3.74 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to three Dy and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–3.00 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to three Dy and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.99 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.72 Å) and four longer (2.90 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a distorted hexagonal bipyramidal geometry to eight In atoms. There are four shorter (2.70 Å) and four longer (2.91 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a 9-coordinate geometry to five Dy and five In atoms. There are a spread of Rh–In bond distances ranging from 2.83–2.86 Å. In the sixth Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.74 Å) and four longer (2.90 Å) Rh–In bond lengths. There are nine inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to four Dy and three Rh atoms. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Rh atoms. In the third In site, In is bonded in a 2-coordinate geometry to five Dy, three Rh, and five In atoms. There are a spread of In–In bond distances ranging from 3.23–3.32 Å. In the fourth In site, In is bonded in a 7-coordinate geometry to five Dy, three Rh, and five In atoms. There are one shorter (3.22 Å) and two longer (3.32 Å) In–In bond lengths. In the fifth In site, In is bonded in a 11-coordinate geometry to four Dy, three Rh, and two equivalent In atoms. In the sixth In site, In is bonded in a 3-coordinate geometry to six Dy and three Rh atoms. In the seventh In site, In is bonded in a 11-coordinate geometry to four Dy, three Rh, and two equivalent In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Dy, two Rh, and one In atom. In the ninth In site, In is bonded in a 3-coordinate geometry to two equivalent Dy, three Rh, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho20In40Rh19 by Materials Project

Ho20Rh19In40 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Ho–Rh bond lengths are 3.00 Å. There are four shorter (3.28 Å) and four longer (3.46 Å) Ho–In bond lengths. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Rh and eight In atoms. There are two shorter (3.02 Å) and two longer (3.05 Å) Ho–Rh bond lengths. There are two shorter (3.34 Å) and six longer (3.35 Å) Ho–In bond lengths. In the third Ho site, Ho is bonded in a 3-coordinate geometry to four Rh and ten In atoms. There are a spread of Ho–Rh bond distances ranging from 3.06–3.58 Å. There are a spread of Ho–In bond distances ranging from 3.18–3.73 Å. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Rh and five In atoms. Both Ho–Rh bond lengths are 2.90 Å. There are a spread of Ho–In bond distances ranging from 3.11–3.40 Å. In the fifth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Rh and seven In atoms. Both Ho–Rh bond lengths are 2.93 Å. There are a spread of Ho–In bond distances ranging from 3.11–3.44 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to five Ho and five In atoms. There are a spread of Rh–In bond distances ranging from 2.82–2.86 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to three Ho and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.98 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.72 Å) and four longer (2.88 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.74 Å) and four longer (2.88 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a distorted hexagonal bipyramidal geometry to eight In atoms. There are four shorter (2.69 Å) and four longer (2.89 Å) Rh–In bond lengths. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to three Ho and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.97 Å. There are nine inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to two equivalent Ho, two Rh, and one In atom. The In–In bond length is 3.23 Å. In the second In site, In is bonded in a 3-coordinate geometry to two equivalent Ho, three Rh, and one In atom. The In–In bond length is 3.22 Å. In the third In site, In is bonded in a 3-coordinate geometry to four Ho and three Rh atoms. In the fourth In site, In is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Rh atoms. In the fifth In site, In is bonded in a 11-coordinate geometry to four Ho, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.31 Å. In the sixth In site, In is bonded in a 3-coordinate geometry to six Ho and three Rh atoms. In the seventh In site, In is bonded in a 11-coordinate geometry to four Ho, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.31 Å. In the eighth In site, In is bonded in a 2-coordinate geometry to five Ho, three Rh, and five In atoms. Both In–In bond lengths are 3.25 Å. In the ninth In site, In is bonded in a 7-coordinate geometry to five Ho, three Rh, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb20In40Rh19 by Materials Project

Tb20Rh19In40 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 9-coordinate geometry to four Rh and ten In atoms. There are a spread of Tb–Rh bond distances ranging from 3.07–3.60 Å. There are a spread of Tb–In bond distances ranging from 3.19–3.75 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Rh and eight In atoms. There are two shorter (3.05 Å) and two longer (3.09 Å) Tb–Rh bond lengths. There are six shorter (3.35 Å) and two longer (3.36 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 2-coordinate geometry to three Rh and seven In atoms. There are two shorter (2.93 Å) and one longer (3.48 Å) Tb–Rh bond lengths. There are a spread of Tb–In bond distances ranging from 3.12–3.43 Å. In the fourth Tb site, Tb is bonded in a 2-coordinate geometry to three Rh and seven In atoms. There are two shorter (2.95 Å) and one longer (3.47 Å) Tb–Rh bond lengths. There are a spread of Tb–In bond distances ranging from 3.13–3.47 Å. In the fifth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Tb–Rh bond lengths are 3.00 Å. There are a spread of Tb–In bond distances ranging from 3.28–3.47 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to five Tb and five In atoms. There are a spread of Rh–In bond distances ranging from 2.82–2.88 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to four Tb and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–3.01 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.72 Å) and four longer (2.91 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.74 Å) and four longer (2.90 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.69 Å) and four longer (2.91 Å) Rh–In bond lengths. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to four Tb and six In atoms. There are a spread of Rh–In bond distances ranging from 2.74–2.99 Å. There are nine inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four Tb and two equivalent Rh atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Tb and three Rh atoms. In the third In site, In is bonded in a 11-coordinate geometry to four Tb, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.33 Å. In the fourth In site, In is bonded in a 11-coordinate geometry to four Tb, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.32 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to two equivalent Tb, two Rh, and one In atom. The In–In bond length is 3.23 Å. In the sixth In site, In is bonded in a 2-coordinate geometry to five Tb, three Rh, and five In atoms. Both In–In bond lengths are 3.27 Å. In the seventh In site, In is bonded in a 3-coordinate geometry to two equivalent Tb, three Rh, and one In atom. The In–In bond length is 3.22 Å. In the eighth In site, In is bonded in a 7-coordinate geometry to five Tb, three Rh, and five In atoms. In the ninth In site, In is bonded in a 3-coordinate geometry to four Tb and three Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Rh5 by Materials Project

V3Rh5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to ten Rh atoms to form distorted VRh10 cuboctahedra that share corners with six equivalent VRh10 cuboctahedra, corners with twelve RhV4Rh8 cuboctahedra, edges with six VRh10 cuboctahedra, edges with twelve RhV4Rh8 cuboctahedra, faces with eight VV2Rh10 cuboctahedra, and faces with eight RhV4Rh8 cuboctahedra. There are a spread of V–Rh bond distances ranging from 2.64–2.72 Å. In the second V site, V is bonded to two equivalent V and ten Rh atoms to form distorted VV2Rh10 cuboctahedra that share corners with eight RhV6Rh6 cuboctahedra, corners with ten VV2Rh10 cuboctahedra, edges with two equivalent VV2Rh8 cuboctahedra, edges with sixteen RhV4Rh8 cuboctahedra, faces with ten VRh10 cuboctahedra, and faces with ten RhV4Rh8 cuboctahedra. Both V–V bond lengths are 2.72 Å. There are a spread of V–Rh bond distances ranging from 2.65–2.77 Å. In the third V site, V is bonded to two equivalent V and eight Rh atoms to form distorted VV2Rh8 cuboctahedra that share corners with eight RhV6Rh6 cuboctahedra, corners with ten VV2Rh10 cuboctahedra, edges with eight VRh10 cuboctahedra, edges with ten RhV6Rh6 cuboctahedra, faces with four VRh10 cuboctahedra, and faces with twelve RhV4Rh8 cuboctahedra. There are a spread of V–Rh bond distances ranging from 2.65–2.74 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded to four V and eight Rh atoms to form distorted RhV4Rh8 cuboctahedra that share corners with four equivalent VRh10 cuboctahedra, corners with fourteen RhV6Rh6 cuboctahedra, edges with six VRh10 cuboctahedra, edges with twelve RhV6Rh6 cuboctahedra, faces with ten VRh10 cuboctahedra, and faces with ten RhV4Rh8 cuboctahedra. There are six shorter (2.66 Å) and two longer (2.75 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with eight VRh10 cuboctahedra, corners with ten RhV6Rh6 cuboctahedra, edges with seven VRh10 cuboctahedra, edges with ten RhV4Rh8 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.71–2.74 Å. In the third Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with eight VRh10 cuboctahedra, corners with ten RhV6Rh6 cuboctahedra, edges with seven VRh10 cuboctahedra, edges with ten RhV4Rh8 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. Both Rh–V bond lengths are 2.64 Å. Both Rh–Rh bond lengths are 2.74 Å. In the fourth Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with four VRh10 cuboctahedra, corners with fourteen RhV4Rh8 cuboctahedra, edges with eight RhV4Rh8 cuboctahedra, edges with nine VRh10 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. Both Rh–V bond lengths are 2.65 Å. There are two shorter (2.72 Å) and two longer (2.74 Å) Rh–Rh bond lengths. In the fifth Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with four VRh10 cuboctahedra, corners with fourteen RhV4Rh8 cuboctahedra, edges with eight RhV4Rh8 cuboctahedra, edges with nine VRh10 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. In the sixth Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with eight VRh10 cuboctahedra, corners with ten RhV6Rh6 cuboctahedra, edges with seven VRh10 cuboctahedra, edges with ten RhV4Rh8 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.66–2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7B8(IrRh2)2 by Materials Project

Ti7B8(IrRh2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve B atoms to form face-sharing TiB12 cuboctahedra. All Ti–B bond lengths are 2.40 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to four Ir, two equivalent Rh, and five B atoms. There are two shorter (2.69 Å) and two longer (2.89 Å) Ti–Ir bond lengths. Both Ti–Rh bond lengths are 2.72 Å. There are a spread of Ti–B bond distances ranging from 2.34–2.61 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to two equivalent Ir, four Rh, and five B atoms. Both Ti–Ir bond lengths are 2.68 Å. There are two shorter (2.72 Å) and two longer (2.89 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.34–2.61 Å. In the fourth Ti site, Ti is bonded in a 11-coordinate geometry to two equivalent Ir, four Rh, and five B atoms. Both Ti–Ir bond lengths are 2.88 Å. There are two shorter (2.68 Å) and two longer (2.72 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.35–2.61 Å. In the fifth Ti site, Ti is bonded in a 11-coordinate geometry to two equivalent Ir, four Rh, and five B atoms. Both Ti–Ir bond lengths are 2.72 Å. There are two shorter (2.68 Å) and two longer (2.87 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.35–2.60 Å. In the sixth Ti site, Ti is bonded in a 11-coordinate geometry to six Rh and five B atoms. There are a spread of Ti–Rh bond distances ranging from 2.68–2.87 Å. There are a spread of Ti–B bond distances ranging from 2.35–2.60 Å. In the seventh Ti site, Ti is bonded in a 11-coordinate geometry to two equivalent Ir, four Rh, and five B atoms. Both Ti–Ir bond lengths are 2.72 Å. There are two shorter (2.68 Å) and two longer (2.87 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.35–2.60 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to six Ti, one Rh, and three B atoms. The Ir–Rh bond length is 2.80 Å. There are two shorter (2.24 Å) and one longer (2.39 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a 12-coordinate geometry to six Ti, one Rh, and three B atoms. The Ir–Rh bond length is 2.81 Å. There are two shorter (2.24 Å) and one longer (2.38 Å) Ir–B bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to six Ti and three B atoms. There are two shorter (2.25 Å) and one longer (2.39 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 10-coordinate geometry to six Ti, one Ir, and three B atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 10-coordinate geometry to six Ti, one Ir, and three B atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to six Ti and three B atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Rh–B bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Ti, one Rh, and two B atoms. Both B–B bond lengths are 1.79 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Ti, one Rh, and two B atoms. Both B–B bond lengths are 1.79 Å. In the third B site, B is bonded in a 9-coordinate geometry to six Ti, one Rh, and two B atoms. Both B–B bond lengths are 1.79 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to six Ti, one Ir, and two B atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to six Ti, one Rh, and two B atoms. In the sixth B site, B is bonded in a 9-coordinate geometry to six Ti, one Ir, and two B atoms. In the seventh B site, B is bonded in a 9-coordinate geometry to three Ti, four Ir, and two equivalent Rh atoms. In the eighth B site, B is bonded in a 9-coordinate geometry to three Ti and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSc2(BRh)12 by Materials Project

ThSc2(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.00 Å) and eight longer (3.20 Å) Th–Rh bond lengths. There are a spread of Th–B bond distances ranging from 3.02–3.19 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Sc–Rh bond distances ranging from 2.89–3.19 Å. There are a spread of Sc–B bond distances ranging from 3.00–3.17 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.91 Å) and eight longer (3.16 Å) Sc–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) Sc–B bond lengths. In the third Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.92 Å) and eight longer (3.18 Å) Sc–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.12 Å) Sc–B bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.19–2.23 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three Sc and five B atoms. There are four shorter (2.20 Å) and one longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.32 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.20–2.31 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to three Sc and five B atoms. There are a spread of Rh–B bond distances ranging from 2.20–2.22 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Sc, 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 one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.80 Å. In the third B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three Sc, 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 Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YU2(BRh)12 by Materials Project

U2Y(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of U–Rh bond distances ranging from 2.96–3.18 Å. There are a spread of U–B bond distances ranging from 3.02–3.18 Å. In the second U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.17 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) U–B bond lengths. In the third U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.20 Å) U–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.98 Å) and eight longer (3.18 Å) Y–Rh bond lengths. There are a spread of Y–B bond distances ranging from 3.03–3.19 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, 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 three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.27 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, 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 sixth Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.26 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the third B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La15Cd2Rh5 by Materials Project

La15Rh5Cd2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a distorted water-like geometry to two equivalent Rh atoms. Both La–Rh bond lengths are 2.92 Å. In the second La site, La is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.95 Å) and one longer (2.99 Å) La–Rh bond lengths. There are two shorter (3.59 Å) and one longer (3.64 Å) La–Cd bond lengths. In the third La site, La is bonded in a distorted water-like geometry to four Rh and one Cd atom. There are two shorter (2.89 Å) and two longer (3.70 Å) La–Rh bond lengths. The La–Cd bond length is 3.46 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both La–Rh bond lengths are 3.65 Å. The La–Cd bond length is 3.49 Å. In the fifth La site, La is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.42 Å) and one longer (3.67 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.49 Å. In the sixth La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both La–Rh bond lengths are 2.91 Å. There are one shorter (3.73 Å) and one longer (3.79 Å) La–Cd bond lengths. In the seventh La site, La is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (3.02 Å) and one longer (3.07 Å) La–Rh bond lengths. In the eighth La site, La is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.92 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.73 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (2.95 Å) and one longer (3.22 Å) La–Rh bond lengths. In the tenth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 3.00 Å. In the eleventh La site, La is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All La–Rh bond lengths are 2.94 Å. All La–Cd bond lengths are 3.59 Å. In the twelfth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 2.99 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six La atoms. In the second Rh site, Rh is bonded in a 9-coordinate geometry to nine La atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to eight La atoms. In the fourth Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(B5Rh7)2 by Materials Project

Sr5(Rh7B5)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to one Sr, ten Rh, and eight equivalent B atoms. The Sr–Sr bond length is 3.11 Å. There are a spread of Sr–Rh bond distances ranging from 3.07–3.35 Å. There are a spread of Sr–B bond distances ranging from 3.02–3.34 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.04 Å. There are a spread of Sr–Rh bond distances ranging from 3.16–3.26 Å. There are four shorter (3.27 Å) and two longer (3.34 Å) Sr–B bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.04 Å. There are four shorter (3.19 Å) and eight longer (3.22 Å) Sr–Rh bond lengths. There are four shorter (3.28 Å) and two longer (3.33 Å) Sr–B bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.11 Å. There are a spread of Sr–Rh bond distances ranging from 3.16–3.26 Å. There are four shorter (3.27 Å) and two longer (3.34 Å) Sr–B bond lengths. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four Sr and four B atoms. There are two shorter (2.18 Å) and two longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. All Rh–B bond lengths are 2.21 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Sr and four B atoms. All Rh–B bond lengths are 2.20 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.28 Å) and one longer (3.33 Å) B–Sr bond lengths. Both B–Rh bond lengths are 2.21 Å. In the second B site, B is bonded in a 5-coordinate geometry to four equivalent Sr and five Rh atoms. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. All B–Rh bond lengths are 2.21 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.28 Å) and one longer (3.33 Å) B–Sr bond lengths. Both B–Rh bond lengths are 2.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te16Rh11 by Materials Project

Rh11Te16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to two Rh and five Te atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Rh–Rh bond lengths. There are a spread of Rh–Te bond distances ranging from 2.65–2.89 Å. In the second 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 2.57–2.79 Å. In the third Rh site, Rh is bonded to six Te atoms to form a mixture of distorted corner and face-sharing RhTe6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Rh–Te bond distances ranging from 2.62–2.85 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to one Rh and four Te atoms. There are a spread of Rh–Te bond distances ranging from 2.58–2.73 Å. In the fifth Rh site, Rh is bonded to six Te atoms to form a mixture of distorted corner, edge, and face-sharing RhTe6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Rh–Te bond distances ranging from 2.64–3.04 Å. In the sixth 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 2.61–2.81 Å. There are eight inequivalent Te sites. In the first Te site, Te is bonded in a distorted water-like geometry to two Rh atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to five Rh atoms. In the third Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the fourth Te site, Te is bonded in a distorted T-shaped geometry to three Rh atoms. In the fifth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the sixth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the eighth Te site, Te is bonded to four Rh atoms to form a mixture of distorted corner and edge-sharing TeRh4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(BRh2)3 by Materials Project

FeRh6B3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.20 Å) and one longer (2.21 Å) Fe–B bond lengths. There are nine inequivalent Rh sites. In the first 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 second Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.11 Å) and two longer (2.20 Å) Rh–B bond lengths. In the third 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 fourth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.09 Å) and two longer (2.20 Å) Rh–B bond lengths. In the fifth Rh site, Rh is bonded in a 5-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 sixth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.16 Å) and two longer (2.17 Å) Rh–B bond lengths. In the seventh Rh site, Rh is bonded in a distorted water-like geometry to two equivalent B atoms. Both Rh–B bond lengths are 2.13 Å. In the eighth Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. Both Rh–B bond lengths are 2.16 Å. In the ninth Rh site, Rh is bonded in a distorted water-like geometry to two equivalent B atoms. Both Rh–B bond lengths are 2.12 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Fe and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Fe and four Rh atoms. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(BRh2)3 by Materials Project

Co(Rh2B)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.09 Å) and two longer (2.19 Å) Rh–B bond lengths. In the second 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 third Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.15 Å) and two longer (2.21 Å) Rh–B bond lengths. 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 2.12–2.23 Å. In the fifth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.15 Å) and two longer (2.16 Å) Rh–B bond lengths. In the seventh Rh site, Rh is bonded in a distorted water-like geometry to two equivalent B atoms. Both Rh–B bond lengths are 2.12 Å. In the eighth Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Rh–B bond lengths. In the ninth Rh site, Rh is bonded in a distorted water-like geometry to two equivalent B atoms. Both Rh–B bond lengths are 2.12 Å. Co is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.10 Å) and one longer (2.13 Å) Co–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to four Rh and two equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to five Rh and one Co 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te10Rh7 by Materials Project

Rh7Te10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Rh sites. In the first Rh site, Rh is bonded to six Te atoms to form a mixture of edge and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Rh–Te bond distances ranging from 2.63–2.72 Å. In the second Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–Te bond distances ranging from 2.63–2.76 Å. In the third Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Rh–Te bond distances ranging from 2.62–2.77 Å. In the fourth Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Rh–Te bond distances ranging from 2.63–2.78 Å. In the fifth Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Rh–Te bond distances ranging from 2.62–2.81 Å. In the sixth Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–Te bond distances ranging from 2.71–2.74 Å. In the seventh Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Rh–Te bond distances ranging from 2.71–2.74 Å. There are ten inequivalent Te sites. In the first Te site, Te is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing TeRh4 trigonal pyramids. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Rh atoms. In the third Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Rh atoms. In the fourth Te site, Te is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing TeRh4 trigonal pyramids. In the fifth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the sixth Te site, Te is bonded in a 5-coordinate geometry to five Rh atoms. In the seventh Te site, Te is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing TeRh4 trigonal pyramids. In the eighth Te site, Te is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing TeRh4 trigonal pyramids. In the ninth Te site, Te is bonded in a 5-coordinate geometry to five Rh atoms. In the tenth Te site, Te is bonded in a 5-coordinate geometry to five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P12Rh19 by Materials Project

Ca5Rh19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to ten Rh and six P atoms. There are a spread of Ca–Rh bond distances ranging from 3.06–3.36 Å. All Ca–P bond lengths are 3.04 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to nine Rh and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.20 Å) Ca–Rh bond lengths. All Ca–P bond lengths are 2.98 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent P atoms. All Rh–P bond lengths are 2.30 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three Ca, five Rh, and four P atoms. There are a spread of Rh–Rh bond distances ranging from 2.79–2.91 Å. There are one shorter (2.40 Å) and three longer (2.43 Å) Rh–P bond lengths. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three Ca, five Rh, and four P atoms. There are one shorter (2.85 Å) and two longer (2.89 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.31–2.54 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ca, four equivalent Rh, and four P atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Rh–P bond lengths. In the fifth Rh site, Rh is bonded in a distorted single-bond geometry to six Rh and five P atoms. There are one shorter (2.29 Å) and four longer (2.79 Å) Rh–P bond lengths. There are three 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 four equivalent Ca and five Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms.

36 MATERIALS SCIENCE↗