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DOE OSTI2020

Materials Data on BiRh7Pb2O15 by Materials Project

Rh7Pb2BiO15 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Rh+3.29+ sites. In the first Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. All Rh–O bond lengths are 2.05 Å. In the second Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Rh–O bond distances ranging from 2.02–2.06 Å. In the third Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Rh–O bond distances ranging from 2.03–2.07 Å. In the fourth Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Rh–O bond distances ranging from 2.04–2.06 Å. In the fifth Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.04 Å) and four longer (2.05 Å) Rh–O bond lengths. In the sixth Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and face-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.43 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.44 Å) and four longer (2.67 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.71 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rh+3.29+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rh+3.29+, one Pb2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rh+3.29+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.29+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.29+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rh+3.29+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded to three Rh+3.29+ and one Pb2+ atom to form distorted corner-sharing ORh3Pb tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.29+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.29+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn10(B4Rh9)2 by Materials Project

TiZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ti–Rh bond lengths are 2.59 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 (2.85 Å) Rh–Zn bond lengths. There are two shorter (2.21 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 2.22 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 2.61–2.87 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 2.60–2.77 Å. Both Rh–B bond lengths are 2.11 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Ti, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.79 Å) and two longer (2.87 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.19 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 2.60 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 2.71 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 2.61 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn10(B4Rh9)2 by Materials Project

MnZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.60 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 (2.86 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 2.61–2.89 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 two shorter (2.59 Å) and four longer (2.75 Å) Rh–Zn bond lengths. 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 Mn, four equivalent Zn, and two equivalent B atoms. 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. 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 2.55 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 2.68 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Cr(B4Rh9)2 by Materials Project

CrZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Cr–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 (2.84 Å) Rh–Zn bond lengths. There are two shorter (2.21 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 2.84 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 2.62–2.88 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 2.61–2.77 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 Cr, 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 2.20 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 2.55 Å. Both Zn–B bond lengths are 2.63 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Rh, two equivalent Zn, and one B atom. Both Zn–Zn bond lengths are 2.87 Å. The Zn–B bond length is 2.71 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 2.66 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Ni(B4Rh9)2 by Materials Project

NiZn10(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 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 second 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 (2.20 Å) and two longer (2.25 Å) Rh–B bond lengths. In the third 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 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 2.60–2.88 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 Ni, four equivalent Zn, and two equivalent B atoms. Both Rh–Ni 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 2.14 Å. Ni 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 2.55 Å. Both Zn–B bond lengths are 2.60 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the third 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 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 Zn10Sn(B4Rh9)2 by Materials Project

Zn10Sn(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 (2.67 Å) and two longer (2.89 Å) Rh–Zn bond lengths. There are two shorter (2.21 Å) and two longer (2.23 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 2.61–2.82 Å. Both Rh–B bond lengths are 2.13 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are two shorter (2.60 Å) and four longer (2.74 Å) Rh–Zn bond lengths. 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 B, and two equivalent Sn atoms. There are two shorter (2.82 Å) and two longer (2.95 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.16 Å. Both Rh–Sn bond lengths are 2.68 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 2.55 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 10-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.59 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. Sn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(RhO3)4 by Materials Project

Sr5Rh4O12 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 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 2.48–2.94 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 2.49–2.80 Å. There are seven inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.01 Å) and three longer (2.10 Å) Rh–O bond lengths. In the second Rh+3.50+ site, Rh+3.50+ 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 third Rh+3.50+ site, Rh+3.50+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.10 Å. In the fourth Rh+3.50+ site, Rh+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.11 Å) Rh–O bond lengths. In the fifth Rh+3.50+ site, Rh+3.50+ is bonded to six equivalent O2- atoms to form face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the sixth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.12 Å) Rh–O bond lengths. In the seventh Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.03 Å) and three longer (2.09 Å) Rh–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Rh+3.50+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and two Rh+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.50+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Rh+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Rh+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2In2PdRh by Materials Project

Ce2RhPdIn2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to one Rh, four Pd, and six In atoms. The Ce–Rh bond length is 3.16 Å. There are two shorter (3.07 Å) and two longer (3.09 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.33–3.41 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to three Rh, two equivalent Pd, and six In atoms. There are two shorter (3.02 Å) and one longer (3.19 Å) Ce–Rh bond lengths. Both Ce–Pd bond lengths are 3.13 Å. There are a spread of Ce–In bond distances ranging from 3.31–3.44 Å. In the third Ce site, Ce is bonded in a 11-coordinate geometry to one Rh, four Pd, and six In atoms. The Ce–Rh bond length is 3.07 Å. There are two shorter (3.09 Å) and two longer (3.11 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.33–3.41 Å. In the fourth Ce site, Ce is bonded in a 11-coordinate geometry to three Rh, two equivalent Pd, and six In atoms. There are two shorter (3.05 Å) and one longer (3.09 Å) Ce–Rh bond lengths. Both Ce–Pd bond lengths are 3.14 Å. There are a spread of Ce–In bond distances ranging from 3.31–3.45 Å. In the fifth Ce site, Ce is bonded in a 11-coordinate geometry to one Rh, four Pd, and six In atoms. The Ce–Rh bond length is 3.06 Å. All Ce–Pd bond lengths are 3.10 Å. There are a spread of Ce–In bond distances ranging from 3.33–3.42 Å. In the sixth Ce site, Ce is bonded in a 11-coordinate geometry to three Rh, two equivalent Pd, and six In atoms. There are two shorter (3.03 Å) and one longer (3.09 Å) Ce–Rh bond lengths. Both Ce–Pd bond lengths are 3.16 Å. There are a spread of Ce–In bond distances ranging from 3.31–3.42 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Ce and three In atoms. There are a spread of Rh–In bond distances ranging from 2.89–2.93 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Rh–In bond distances ranging from 2.79–2.81 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are two shorter (2.80 Å) and four longer (2.81 Å) Rh–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three In atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three In atoms. There are a spread of Pd–In bond distances ranging from 2.89–2.92 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three In atoms. There are two shorter (2.92 Å) and one longer (2.93 Å) Pd–In bond lengths. There are six inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to six Ce, two equivalent Rh, and two Pd atoms. In the second In site, In is bonded in a 10-coordinate geometry to six Ce, three Rh, and one Pd atom. In the third In site, In is bonded in a 4-coordinate geometry to six Ce, two equivalent Rh, and two Pd atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to six Ce, three Rh, and one Pd atom. In the fifth In site, In is bonded in a 4-coordinate geometry to six Ce, two equivalent Rh, and two Pd atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to six Ce, three Rh, and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Al15Rh7 by Materials Project

Ti8Rh7Al15 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Ti, four Rh, and eight Al atoms. The Ti–Ti bond length is 2.94 Å. There are a spread of Ti–Rh bond distances ranging from 3.05–3.13 Å. There are a spread of Ti–Al bond distances ranging from 2.62–2.93 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to two equivalent Ti, four equivalent Rh, and seven Al atoms. Both Ti–Ti bond lengths are 2.95 Å. All Ti–Rh bond lengths are 3.09 Å. There are a spread of Ti–Al bond distances ranging from 2.59–2.95 Å. In the third Ti site, Ti is bonded in a 1-coordinate geometry to four equivalent Rh and nine Al atoms. All Ti–Rh bond lengths are 3.10 Å. There are a spread of Ti–Al bond distances ranging from 2.62–2.90 Å. In the fourth Ti site, Ti is bonded to three Ti and four Rh atoms to form distorted TiTi3Rh4 tetrahedra that share corners with three equivalent AlTi6 octahedra, a cornercorner with one TiTi3Rh4 tetrahedra, corners with six AlTi3Rh4 tetrahedra, an edgeedge with one TiTi3Rh4 tetrahedra, edges with two equivalent AlTi3Rh4 tetrahedra, and faces with three AlTi3Rh4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–Rh bond distances ranging from 2.57–2.67 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Ti and seven Al atoms. There are a spread of Rh–Al bond distances ranging from 2.50–2.69 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to six Ti and six Al atoms. There are a spread of Rh–Al bond distances ranging from 2.51–2.69 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.51–2.69 Å. In the fourth Rh site, Rh is bonded in a body-centered cubic geometry to two equivalent Ti and six Al atoms. There are four shorter (2.58 Å) and two longer (2.59 Å) Rh–Al bond lengths. There are eight inequivalent Al sites. In the first Al site, Al is bonded to six Ti atoms to form AlTi6 octahedra that share corners with six equivalent TiTi3Rh4 tetrahedra and corners with eighteen AlTi3Rh4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three Ti and three Rh atoms. In the third Al site, Al is bonded in a distorted trigonal planar geometry to three Ti and three Rh atoms. In the fourth Al site, Al is bonded in a distorted trigonal planar geometry to three Ti and three Rh atoms. In the fifth Al site, Al is bonded in a distorted trigonal planar geometry to three Ti and three Rh atoms. In the sixth Al site, Al is bonded to three Ti and four Rh atoms to form distorted AlTi3Rh4 tetrahedra that share corners with three equivalent AlTi6 octahedra, corners with two equivalent TiTi3Rh4 tetrahedra, corners with five AlTi3Rh4 tetrahedra, an edgeedge with one AlTi3Rh4 tetrahedra, edges with two equivalent TiTi3Rh4 tetrahedra, and faces with three AlTi3Rh4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. In the seventh Al site, Al is bonded to three Ti and four Rh atoms to form distorted AlTi3Rh4 tetrahedra that share corners with three equivalent AlTi6 octahedra, corners with three AlTi3Rh4 tetrahedra, corners with four equivalent TiTi3Rh4 tetrahedra, edges with three AlTi3Rh4 tetrahedra, a faceface with one TiTi3Rh4 tetrahedra, and faces with two equivalent AlTi3Rh4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. In the eighth Al site, Al is bonded to three Ti and four Rh atoms to form distorted AlTi3Rh4 tetrahedra that share corners with three equivalent AlTi6 octahedra, corners with seven AlTi3Rh4 tetrahedra, edges with three AlTi3Rh4 tetrahedra, a faceface with one AlTi3Rh4 tetrahedra, and faces with two equivalent TiTi3Rh4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn11(B4Rh9)2 by Materials Project

Zn11Rh18B8 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 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 second 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 (2.25 Å) Rh–B bond lengths. 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 2.60–2.87 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 2.59–2.85 Å. Both Rh–B bond lengths are 2.13 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 five inequivalent Zn sites. In the first 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 second Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. 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 2.56 Å. Both Zn–B bond lengths are 2.61 Å. In the fifth Zn site, Zn 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 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 Mg44Rh7 by Materials Project

Mg44Rh7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Rh atoms. Both Mg–Mg bond lengths are 3.10 Å. There are one shorter (2.66 Å) and one longer (2.93 Å) Mg–Rh bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to ten Mg and two equivalent Rh atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.38 Å. Both Mg–Rh bond lengths are 3.18 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are six shorter (3.07 Å) and three longer (3.52 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to two equivalent Rh atoms. Both Mg–Rh bond lengths are 2.82 Å. In the fifth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Mg and two equivalent Rh atoms. Both Mg–Rh bond lengths are 3.10 Å. In the sixth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mg and three equivalent Rh atoms. All Mg–Rh bond lengths are 2.87 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Rh atom. The Mg–Rh bond length is 2.82 Å. In the eighth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Rh atoms. All Mg–Rh bond lengths are 2.87 Å. In the ninth Mg site, Mg is bonded in a 2-coordinate geometry to two Rh atoms. There are one shorter (2.76 Å) and one longer (2.97 Å) Mg–Rh bond lengths. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Rh atoms. Both Mg–Rh bond lengths are 2.97 Å. In the eleventh Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Mg and three equivalent Rh atoms. All Mg–Rh bond lengths are 2.69 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing RhMg12 cuboctahedra. In the second Rh site, Rh is bonded to twelve Mg atoms to form a mixture of face and corner-sharing RhMg12 cuboctahedra. In the third Rh site, Rh is bonded to twelve Mg atoms to form corner-sharing RhMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi9Rh2Br3 by Materials Project

Rh4Bi18BrRh2Bi9Br(Br)7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of fourteen hydrobromic acid molecules; one Rh2Bi9Br ribbon oriented in the (0, 1, 0) direction; and two Rh4Bi18Br ribbons oriented in the (0, 1, 0) direction. In the Rh2Bi9Br ribbon, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.80–2.90 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted single-bond geometry to one Rh atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to two equivalent Rh atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to two equivalent Rh atoms. In the fourth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to two equivalent Rh and one Br atom. The Bi–Br bond length is 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. Br is bonded in a 1-coordinate geometry to one Bi atom. In each Rh4Bi18Br ribbon, there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.80–2.90 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.81–2.92 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in an L-shaped geometry to two equivalent Rh atoms. In the second Bi site, Bi is bonded in a distorted single-bond geometry to one Rh atom. In the third Bi site, Bi is bonded in a distorted single-bond geometry to one Rh atom. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to two Rh atoms. In the fifth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the sixth Bi site, Bi is bonded in an L-shaped geometry to two equivalent Rh atoms. In the seventh Bi site, Bi is bonded in a 6-coordinate geometry to two Rh atoms. In the eighth Bi site, Bi is bonded in a 6-coordinate geometry to two Rh atoms. In the ninth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the tenth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the eleventh Bi site, Bi is bonded in a 2-coordinate geometry to two Rh atoms. In the twelfth Bi site, Bi is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rh and one Br atom. The Bi–Br bond length is 3.30 Å. Br is bonded in a single-bond geometry to one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(GeRh2)2 by Materials Project

Y(Rh2Ge)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 2-coordinate geometry to eleven Rh and five Ge atoms. There are a spread of Y–Rh bond distances ranging from 2.81–3.21 Å. There are a spread of Y–Ge bond distances ranging from 3.05–3.29 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Y, five Rh, and four Ge atoms. There are a spread of Rh–Rh bond distances ranging from 2.73–2.99 Å. There are a spread of Rh–Ge bond distances ranging from 2.45–2.66 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three equivalent Y, four Rh, and three Ge atoms. There are two shorter (3.01 Å) and one longer (3.02 Å) Rh–Rh bond lengths. There are one shorter (2.51 Å) and two longer (2.55 Å) Rh–Ge bond lengths. In the third Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y, five Rh, and four Ge atoms. There are two shorter (2.87 Å) and one longer (2.92 Å) Rh–Rh bond lengths. There are a spread of Rh–Ge bond distances ranging from 2.41–2.65 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Y, six Rh, and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.71 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Y and seven Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Y and eight Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5B3Rh7 by Materials Project

Rh7Zn5B3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.71 Å. All Rh–B bond lengths are 2.23 Å. In the second Rh site, Rh is bonded in a 2-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.72 Å) and four longer (2.78 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.21 Å. In the third 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 2.88 Å. All Rh–B bond lengths are 2.20 Å. In the fourth Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.63–2.69 Å. Both Rh–B bond lengths are 2.19 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.84 Å. Both Rh–B bond lengths are 2.12 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and one B atom. The Zn–B bond length is 2.50 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and two equivalent Zn atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Rh7 by Materials Project

La2Rh7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of La–Rh bond distances ranging from 3.05–3.44 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. There are a spread of Rh–Rh bond distances ranging from 2.67–3.08 Å. In the second Rh site, Rh is bonded to four equivalent La and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhLa4Rh8 cuboctahedra. There are four shorter (2.67 Å) and two longer (2.70 Å) Rh–Rh bond lengths. In the third Rh site, Rh is bonded to five La and seven Rh atoms to form a mixture of distorted edge, face, and corner-sharing RhLa5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.66–2.75 Å. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. In the fifth Rh site, Rh is bonded to six equivalent La and six equivalent Rh atoms to form RhLa6Rh6 cuboctahedra that share corners with twelve equivalent RhLa5Rh7 cuboctahedra, edges with six equivalent RhLa6Rh6 cuboctahedra, and faces with eighteen equivalent RhLa5Rh7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgRh5 by Materials Project

Rh5Mg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Rh atoms. There are a spread of Mg–Rh bond distances ranging from 2.66–2.80 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded to two equivalent Mg and ten Rh atoms to form distorted RhMg2Rh10 cuboctahedra that share corners with eight RhMg2Rh10 cuboctahedra, edges with nine RhMg2Rh5 cuboctahedra, and faces with six RhMg2Rh10 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.68–2.77 Å. In the second Rh site, Rh is bonded to two equivalent Mg and five Rh atoms to form distorted RhMg2Rh5 cuboctahedra that share corners with eleven RhMg2Rh10 cuboctahedra, edges with eight RhMg2Rh10 cuboctahedra, and faces with two equivalent RhMg2Rh5 cuboctahedra. Both Rh–Rh bond lengths are 2.77 Å. In the third Rh site, Rh is bonded in a distorted single-bond geometry to one Mg and five Rh atoms. There are one shorter (2.66 Å) and two longer (2.73 Å) Rh–Rh bond lengths. In the fourth Rh site, Rh is bonded to two equivalent Mg and ten Rh atoms to form distorted RhMg2Rh10 cuboctahedra that share corners with eleven RhMg2Rh5 cuboctahedra, edges with seven RhMg2Rh10 cuboctahedra, and faces with six RhMg2Rh10 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.77 Å) Rh–Rh bond lengths. In the fifth Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Mg and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeMo6Rh3N2 by Materials Project

Mo6FeRh3N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, five Rh, and two equivalent N atoms. The Mo–Fe bond length is 2.83 Å. There are a spread of Mo–Rh bond distances ranging from 2.77–2.92 Å. Both Mo–N bond lengths are 2.13 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Rh, and two equivalent N atoms. There are one shorter (2.74 Å) and one longer (2.94 Å) Mo–Fe bond lengths. There are a spread of Mo–Rh bond distances ranging from 2.73–2.89 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to one Fe, five Rh, and two N atoms. The Mo–Fe bond length is 2.73 Å. There are a spread of Mo–Rh bond distances ranging from 2.79–2.96 Å. Both Mo–N bond lengths are 2.13 Å. In the fourth Mo site, Mo is bonded in a bent 150 degrees geometry to two equivalent Fe, four Rh, and two N atoms. There are one shorter (2.81 Å) and one longer (2.86 Å) Mo–Fe bond lengths. There are a spread of Mo–Rh bond distances ranging from 2.77–2.82 Å. There are one shorter (2.12 Å) and one longer (2.15 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, four Rh, and two N atoms. There are one shorter (2.75 Å) and one longer (2.80 Å) Mo–Fe bond lengths. There are a spread of Mo–Rh bond distances ranging from 2.80–2.91 Å. Both Mo–N bond lengths are 2.14 Å. In the sixth Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, five Rh, and two N atoms. The Mo–Fe bond length is 2.89 Å. There are a spread of Mo–Rh bond distances ranging from 2.76–2.98 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Mo–N bond lengths. Fe is bonded to nine Mo and three Rh atoms to form distorted FeMo9Rh3 cuboctahedra that share corners with two equivalent FeMo9Rh3 cuboctahedra, corners with four equivalent RhMo9Rh3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeMo9Rh3 cuboctahedra, faces with four equivalent RhMo9Rh3 cuboctahedra, and faces with four NMo6 octahedra. There are one shorter (2.49 Å) and two longer (2.50 Å) Fe–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to nine Mo and three Rh atoms to form RhMo9Rh3 cuboctahedra that share corners with two equivalent RhMo9Rh3 cuboctahedra, corners with four equivalent FeMo9Rh3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent RhMo9Rh3 cuboctahedra, faces with four equivalent FeMo9Rh3 cuboctahedra, and faces with four NMo6 octahedra. All Rh–Rh bond lengths are 2.60 Å. In the second Rh site, Rh is bonded in a 1-coordinate geometry to nine Mo, one Fe, and two equivalent Rh atoms. In the third Rh site, Rh is bonded in a 2-coordinate geometry to nine Mo, two equivalent Fe, and one Rh atom. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one FeMo9Rh3 cuboctahedra, edges with two equivalent RhMo9Rh3 cuboctahedra, faces with two equivalent FeMo9Rh3 cuboctahedra, and faces with two equivalent RhMo9Rh3 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–26°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one RhMo9Rh3 cuboctahedra, edges with two equivalent FeMo9Rh3 cuboctahedra, faces with two equivalent FeMo9Rh3 cuboctahedra, and faces with two equivalent RhMo9Rh3 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5B4Rh15 by Materials Project

Lu5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Rh atoms to form LuRh12 cuboctahedra that share corners with twelve LuRh12 cuboctahedra, faces with six LuRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Lu–Rh bond distances ranging from 2.89–2.96 Å. In the second Lu site, Lu is bonded to twelve Rh atoms to form LuRh12 cuboctahedra that share corners with twelve LuRh12 cuboctahedra, faces with six LuRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Lu–Rh bond distances ranging from 2.93–2.96 Å. In the third Lu site, Lu is bonded to twelve Rh atoms to form LuRh12 cuboctahedra that share corners with twelve LuRh12 cuboctahedra, faces with six LuRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (2.93 Å) and four longer (2.96 Å) Lu–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Lu and one B atom. The Rh–B bond length is 2.04 Å. In the second Rh site, Rh is bonded to four equivalent Lu and two B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.07 Å) and one longer (2.17 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent Lu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.09 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Lu atoms. In the fifth Rh site, Rh is bonded to four Lu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.10 Å. In the sixth Rh site, Rh is bonded to four Lu and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhLu4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.09 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight LuRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight LuRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗