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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↗
DOE OSTI2020

Materials Data on Mo2PdRh2 by Materials Project

Mo2Rh2Pd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Mo and six Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with six equivalent PdPd6Rh6 cuboctahedra, corners with twelve MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhMo6Rh6 cuboctahedra, a faceface with one PdPd6Rh6 cuboctahedra, faces with seven MoMo6Rh6 cuboctahedra, and faces with twelve RhMo3Pd3Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. There are three shorter (2.65 Å) and three longer (2.79 Å) Mo–Rh bond lengths. In the second Mo site, Mo is bonded to six equivalent Mo and six Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with eighteen MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhMo6Rh6 cuboctahedra, faces with eight MoMo6Rh6 cuboctahedra, and faces with twelve RhMo6Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Rh bond lengths are 2.74 Å. In the third Mo site, Mo is bonded to nine Mo and three equivalent Rh atoms to form MoMo9Rh3 cuboctahedra that share corners with six equivalent PdMo3Pd6Rh3 cuboctahedra, corners with twelve MoMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo9Rh3 cuboctahedra, a faceface with one PdMo3Pd6Rh3 cuboctahedra, faces with six equivalent RhMo6Rh6 cuboctahedra, and faces with thirteen MoMo6Rh6 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.89 Å) Mo–Mo bond lengths. All Mo–Rh bond lengths are 2.72 Å. In the fourth Mo site, Mo is bonded to nine Mo and three equivalent Pd atoms to form MoMo9Pd3 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhMo6Rh6 cuboctahedra, edges with six equivalent PdMo3Pd6Rh3 cuboctahedra, edges with twelve MoMo9Rh3 cuboctahedra, faces with two RhPd6Rh6 cuboctahedra, faces with six equivalent PdMo3Pd6Rh3 cuboctahedra, and faces with twelve MoMo9Rh3 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.72 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Rh and six Pd atoms to form RhPd6Rh6 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhPd6Rh6 cuboctahedra, edges with six equivalent RhPd6Rh6 cuboctahedra, edges with twelve PdMo3Pd6Rh3 cuboctahedra, a faceface with one MoMo9Pd3 cuboctahedra, faces with seven RhPd6Rh6 cuboctahedra, and faces with twelve PdMo3Pd6Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Rh–Pd bond lengths. In the second Rh site, Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with eighteen RhMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Rh6 cuboctahedra, faces with six equivalent MoMo6Rh6 cuboctahedra, faces with six equivalent PdPd6Rh6 cuboctahedra, and faces with eight RhPd6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.82 Å. In the third Rh site, Rh is bonded to six Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with eighteen RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo6Rh6 cuboctahedra, faces with eight RhMo3Pd3Rh6 cuboctahedra, and faces with twelve MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. In the fourth Rh site, Rh is bonded to six Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo6Rh6 cuboctahedra, faces with seven RhMo6Rh6 cuboctahedra, and faces with thirteen MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Mo, three equivalent Rh, and six equivalent Pd atoms to form PdMo3Pd6Rh3 cuboctahedra that share corners with six equivalent MoMo9Rh3 cuboctahedra, corners with twelve PdMo3Pd6Rh3 cuboctahedra, edges with six equivalent MoMo9Pd3 cuboctahedra, edges with six equivalent RhPd6Rh6 cuboctahedra, edges with six equivalent PdMo3Pd6Rh3 cuboctahedra, faces with six equivalent RhPd6Rh6 cuboctahedra, faces with seven MoMo9Rh3 cuboctahedra, and faces with seven PdMo3Pd6Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded to six Rh and six equivalent Pd atoms to form PdPd6Rh6 cuboctahedra that share corners with six equivalent MoMo6Rh6 cuboctahedra, corners with twelve PdMo3Pd6Rh3 cuboctahedra, edges with six equivalent PdPd6Rh6 cuboctahedra, edges with twelve RhPd6Rh6 cuboctahedra, a faceface with one MoMo6Rh6 cuboctahedra, faces with seven PdMo3Pd6Rh3 cuboctahedra, and faces with twelve RhPd6Rh6 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6(RhO3)5 by Materials Project

Sr6(RhO3)5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.96 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.07 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.84 Å. There are six inequivalent Rh+3.60+ sites. In the first Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.04–2.08 Å. In the second Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Rh–O bond lengths. In the third Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. In the fourth Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the fifth Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Rh–O bond lengths. In the sixth Rh+3.60+ site, Rh+3.60+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.08 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the sixth O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted face and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the tenth O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted face and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 28°. In the eleventh O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted face and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12Rh12O41 by Materials Project

Rh12Bi12O41 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are five inequivalent Rh+3.83+ sites. In the first Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Rh–O bond distances ranging from 2.01–2.05 Å. In the second Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the third Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are five shorter (2.02 Å) and one longer (2.03 Å) Rh–O bond lengths. In the fourth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the fifth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are four shorter (2.02 Å) and two longer (2.03 Å) Rh–O bond lengths. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.53 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.56 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.54 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.56 Å. In the fifth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids, an edgeedge with one BiO7 hexagonal pyramid, and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two equivalent Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Rh+3.83+ and two equivalent Bi3+ atoms to form distorted edge-sharing OBi2Rh2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and an edgeedge with one OBi2Rh2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two equivalent Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5BRh15 by Materials Project

Sc5Rh15B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve Rh atoms to form ScRh12 cuboctahedra that share corners with twelve ScRh12 cuboctahedra, edges with four equivalent RhSc4Rh8 cuboctahedra, faces with six ScRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Sc–Rh bond distances ranging from 2.80–2.86 Å. In the second Sc site, Sc is bonded to twelve Rh atoms to form ScRh12 cuboctahedra that share corners with twelve ScRh12 cuboctahedra, edges with four equivalent RhSc4Rh8 cuboctahedra, faces with four equivalent RhSc4Rh8 cuboctahedra, and faces with six ScRh12 cuboctahedra. There are a spread of Sc–Rh bond distances ranging from 2.77–2.85 Å. In the third Sc site, Sc is bonded to twelve Rh atoms to form ScRh12 cuboctahedra that share corners with twelve ScRh12 cuboctahedra, edges with eight equivalent RhSc4Rh8 cuboctahedra, faces with four equivalent RhSc4Rh8 cuboctahedra, and faces with six ScRh12 cuboctahedra. There are eight shorter (2.79 Å) and four longer (2.85 Å) Sc–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to four equivalent Sc and one B atom. The Rh–B bond length is 2.10 Å. In the second Rh site, Rh is bonded to four equivalent Sc and eight Rh atoms to form distorted RhSc4Rh8 cuboctahedra that share corners with eight RhSc4Rh8 cuboctahedra, edges with eight ScRh12 cuboctahedra, faces with four equivalent ScRh12 cuboctahedra, and faces with five RhSc4Rh8 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.81 Å) Rh–Rh bond lengths. In the third Rh site, Rh is bonded to four equivalent Sc and eight equivalent Rh atoms to form distorted RhSc4Rh8 cuboctahedra that share corners with twelve RhSc4Rh8 cuboctahedra, edges with eight equivalent ScRh12 cuboctahedra, faces with four equivalent ScRh12 cuboctahedra, and faces with six RhSc4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.79 Å. In the fourth Rh site, Rh is bonded to four equivalent Sc and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing RhSc4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rh–B bond lengths are 2.01 Å. In the fifth Rh site, Rh is bonded in a distorted square co-planar geometry to four Sc and two equivalent Rh atoms. In the sixth Rh site, Rh is bonded in a distorted square co-planar geometry to four Sc and four Rh atoms. B is bonded to six Rh atoms to form BRh6 octahedra that share corners with four equivalent BRh6 octahedra and faces with eight equivalent ScRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Fe(B4Rh9)2 by Materials Project

FeZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.56 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.84 Å) Rh–Zn bond lengths. There are two shorter (2.19 Å) and two longer (2.24 Å) Rh–B bond lengths. In the second 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 2.60–2.88 Å. Both Rh–B bond lengths are 2.12 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are two shorter (2.59 Å) and four longer (2.74 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.11 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Fe, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.79 Å) and two longer (2.86 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.15 Å. In the fifth 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 2.83 Å. All Rh–B bond lengths are 2.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.66 Å. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.62 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VZn10(B4Rh9)2 by Materials Project

VZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All V–Rh bond lengths are 2.57 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.71 Å) and two longer (2.83 Å) Rh–Zn bond lengths. All Rh–B bond lengths are 2.21 Å. In the second 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 2.83 Å. All Rh–B bond lengths are 2.21 Å. In the third 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 2.61–2.87 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth 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 2.61–2.77 Å. Both Rh–B bond lengths are 2.10 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent V, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.80 Å) and two longer (2.89 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Rh atoms. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.63 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Cu(B4Rh9)2 by Materials Project

CuZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.68 Å) and two longer (2.86 Å) Rh–Zn bond lengths. There are two shorter (2.19 Å) and two longer (2.26 Å) Rh–B bond lengths. In the second 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 2.83 Å. All Rh–B bond lengths are 2.22 Å. In the third 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 2.60–2.89 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth 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 2.59–2.75 Å. Both Rh–B bond lengths are 2.13 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Cu, four equivalent Zn, and two equivalent B atoms. Both Rh–Cu bond lengths are 2.58 Å. There are two shorter (2.77 Å) and two longer (2.85 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.11 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.62 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.64 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7Mg3Rh2 by Materials Project

Mg3Ho7Rh2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Mg, nine Ho, and two Rh atoms. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ho bond distances ranging from 3.48–3.60 Å. There are one shorter (3.49 Å) and one longer (3.52 Å) Mg–Rh bond lengths. In the second Mg site, Mg is bonded to three Mg and nine Ho atoms to form a mixture of face and corner-sharing MgHo9Mg3 cuboctahedra. There are two shorter (3.07 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Ho bond distances ranging from 3.28–3.50 Å. In the third Mg site, Mg is bonded to four Mg and eight Ho atoms to form a mixture of face and corner-sharing MgHo8Mg4 cuboctahedra. There are one shorter (3.09 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Ho bond distances ranging from 3.26–3.53 Å. In the fourth Mg site, Mg is bonded to five Mg and seven Ho atoms to form a mixture of face and corner-sharing MgHo7Mg5 cuboctahedra. There are a spread of Mg–Ho bond distances ranging from 3.22–3.50 Å. There are ten inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three Mg, three Ho, and three Rh atoms. There are one shorter (3.47 Å) and two longer (3.48 Å) Ho–Ho bond lengths. There are two shorter (2.79 Å) and one longer (2.83 Å) Ho–Rh bond lengths. In the second Ho site, Ho is bonded in a 3-coordinate geometry to four Mg, two Ho, and three Rh atoms. There are one shorter (3.50 Å) and one longer (3.51 Å) Ho–Ho bond lengths. There are a spread of Ho–Rh bond distances ranging from 2.78–2.83 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to five Mg, one Ho, and three Rh atoms. The Ho–Ho bond length is 3.52 Å. There are one shorter (2.80 Å) and two longer (2.82 Å) Ho–Rh bond lengths. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to four Mg, eight Ho, and two equivalent Rh atoms. There are four shorter (3.59 Å) and two longer (3.62 Å) Ho–Ho bond lengths. Both Ho–Rh bond lengths are 3.46 Å. In the fifth Ho site, Ho is bonded in a 4-coordinate geometry to three Mg, nine Ho, and two Rh atoms. There are a spread of Ho–Ho bond distances ranging from 3.56–3.63 Å. There are one shorter (3.48 Å) and one longer (3.49 Å) Ho–Rh bond lengths. In the sixth Ho site, Ho is bonded in a 4-coordinate geometry to four Mg, eight Ho, and two Rh atoms. There are two shorter (3.60 Å) and two longer (3.62 Å) Ho–Ho bond lengths. There are one shorter (3.47 Å) and one longer (3.49 Å) Ho–Rh bond lengths. In the seventh Ho site, Ho is bonded in a bent 150 degrees geometry to four Mg, two equivalent Ho, and two Rh atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Ho–Rh bond lengths. In the eighth Ho site, Ho is bonded in a bent 150 degrees geometry to three Mg, three Ho, and two Rh atoms. Both Ho–Rh bond lengths are 2.77 Å. In the ninth Ho site, Ho is bonded in a bent 150 degrees geometry to four Mg, two equivalent Ho, and two equivalent Rh atoms. Both Ho–Rh bond lengths are 2.80 Å. In the tenth Ho site, Ho is bonded in a bent 150 degrees geometry to three Mg, three Ho, and two Rh atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Ho–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Mg and seven Ho atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to one Mg and eight Ho atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Si(B4Rh9)2 by Materials Project

Zn10Si(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.82 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.22 Å) Rh–B bond lengths. In the second 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 2.83 Å. All Rh–B bond lengths are 2.21 Å. In the third 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 2.60–2.84 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth 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 2.60–2.75 Å. Both Rh–B bond lengths are 2.11 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Zn, two equivalent B, and two equivalent Si atoms. There are two shorter (2.81 Å) and two longer (2.87 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.19 Å. Both Rh–Si bond lengths are 2.51 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.67 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.68 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Ge(B4Rh9)2 by Materials Project

Zn10Ge(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.83 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.22 Å) Rh–B bond lengths. In the second 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 2.83 Å. All Rh–B bond lengths are 2.21 Å. In the third 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 2.60–2.84 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth 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 2.60–2.75 Å. Both Rh–B bond lengths are 2.11 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Zn, two equivalent B, and two equivalent Ge atoms. There are two shorter (2.82 Å) and two longer (2.88 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.17 Å. Both Rh–Ge bond lengths are 2.55 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.69 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.68 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Co(B4Rh9)2 by Materials Project

CoZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.85 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.24 Å) Rh–B bond lengths. In the second 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 2.84 Å. All Rh–B bond lengths are 2.22 Å. In the third 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 2.61–2.88 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth 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 2.59–2.75 Å. Both Rh–B bond lengths are 2.12 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Co, four equivalent Zn, and two equivalent B atoms. Both Rh–Co bond lengths are 2.58 Å. There are two shorter (2.78 Å) and two longer (2.86 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.15 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.62 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.67 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlZn10(B4Rh9)2 by Materials Project

Zn10Al(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.84 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.24 Å) Rh–B bond lengths. In the second 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 2.83 Å. All Rh–B bond lengths are 2.22 Å. In the third 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 2.60–2.86 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth 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 2.60–2.75 Å. Both Rh–B bond lengths are 2.12 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Zn, two equivalent Al, and two equivalent B atoms. There are two shorter (2.80 Å) and two longer (2.86 Å) Rh–Zn bond lengths. Both Rh–Al bond lengths are 2.56 Å. Both Rh–B bond lengths are 2.15 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.66 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.

36 MATERIALS SCIENCE↗