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DOE OSTI2020

Materials Data on Ba4Bi(IrO4)3 by Materials Project

Ba4Bi(IrO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.46 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.21 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.15 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.19 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.20 Å. There are five inequivalent Ir+4.33+ sites. In the first Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Ir–O bond lengths. In the second Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ir–O bond distances ranging from 1.98–2.08 Å. In the third Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Ir–O bond distances ranging from 1.98–2.08 Å. In the fourth Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.03–2.05 Å. In the fifth Ir+4.33+ site, Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Ir–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Bi–O bond distances ranging from 2.29–2.33 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are four shorter (2.29 Å) and two longer (2.35 Å) Bi–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir+4.33+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir+4.33+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ir+4.33+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir+4.33+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ir+4.33+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir+4.33+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4(B5Ir4)3 by Materials Project

Zr4(Ir4B5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Zr–B bond distances ranging from 2.58–2.66 Å. In the second Zr2+ site, Zr2+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Zr–B bond distances ranging from 2.56–2.67 Å. There are six inequivalent Ir+3.08+ sites. In the first Ir+3.08+ site, Ir+3.08+ is bonded to five B3- atoms to form a mixture of distorted edge and corner-sharing IrB5 trigonal bipyramids. There are a spread of Ir–B bond distances ranging from 2.16–2.41 Å. In the second Ir+3.08+ site, Ir+3.08+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.43 Å. In the third Ir+3.08+ site, Ir+3.08+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.16–2.44 Å. In the fourth Ir+3.08+ site, Ir+3.08+ is bonded to five B3- atoms to form a mixture of distorted edge and corner-sharing IrB5 trigonal bipyramids. There are a spread of Ir–B bond distances ranging from 2.15–2.40 Å. In the fifth Ir+3.08+ site, Ir+3.08+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.43 Å. In the sixth Ir+3.08+ site, Ir+3.08+ is bonded to five B3- atoms to form a mixture of distorted edge and corner-sharing IrB5 trigonal bipyramids. There are a spread of Ir–B bond distances ranging from 2.16–2.42 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a body-centered cubic geometry to six Ir+3.08+ and two equivalent B3- atoms. Both B–B bond lengths are 1.77 Å. In the second B3- site, B3- is bonded in a 6-coordinate geometry to six Ir+3.08+ atoms. In the third B3- site, B3- is bonded in a body-centered cubic geometry to six Ir+3.08+ and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. There are one shorter (2.19 Å) and one longer (2.27 Å) B–B bond lengths. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. There are one shorter (2.20 Å) and one longer (2.26 Å) B–B bond lengths. In the seventh B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. In the eighth B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr2+, four Ir+3.08+, and two equivalent B3- atoms. Both B–B bond lengths are 2.22 Å. In the ninth B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr2+, four Ir+3.08+, and two equivalent B3- atoms. There are one shorter (2.16 Å) and one longer (2.32 Å) B–B bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ir7 by Materials Project

La2Ir7 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 Ir atoms. There are a spread of La–Ir bond distances ranging from 3.11–3.46 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.12–3.56 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms. There are three shorter (2.63 Å) and three longer (2.70 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to six equivalent La and six equivalent Ir atoms to form IrLa6Ir6 cuboctahedra that share corners with twelve equivalent IrLa5Ir7 cuboctahedra, edges with six equivalent IrLa6Ir6 cuboctahedra, and faces with eighteen equivalent IrLa5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å. In the third Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa5Ir7 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are four shorter (2.68 Å) and two longer (2.72 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to five La and seven Ir atoms to form distorted IrLa5Ir7 cuboctahedra that share corners with seventeen IrLa6Ir6 cuboctahedra, edges with eight IrLa4Ir8 cuboctahedra, and faces with fourteen IrLa6Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.65–2.72 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrIr3 by Materials Project

Ir3Cr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent Ir atoms to form distorted CrIr6 cuboctahedra that share corners with six equivalent IrIr12 cuboctahedra, edges with six equivalent CrIr6 cuboctahedra, and edges with six equivalent IrIr12 cuboctahedra. All Cr–Ir bond lengths are 2.60 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Cr and three equivalent Ir atoms to form a mixture of distorted corner and edge-sharing IrCr3Ir3 cuboctahedra. All Ir–Ir bond lengths are 2.80 Å. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with six equivalent CrIr6 cuboctahedra, corners with eighteen IrCr3Ir3 cuboctahedra, edges with six equivalent CrIr6 cuboctahedra, edges with eighteen IrCr3Ir3 cuboctahedra, and faces with six equivalent IrIr12 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å. In the third Ir site, Ir is bonded to three equivalent Cr and three equivalent Ir atoms to form distorted IrCr3Ir3 cuboctahedra that share corners with fourteen IrCr3Ir3 cuboctahedra, edges with twenty IrCr3Ir3 cuboctahedra, and faces with two equivalent IrIr16 cuboctahedra. All Ir–Cr bond lengths are 2.60 Å. All Ir–Ir bond lengths are 2.80 Å. In the fourth Ir site, Ir is bonded to sixteen Ir atoms to form IrIr16 cuboctahedra that share corners with six equivalent CrIr6 cuboctahedra, corners with twenty-two IrCr3Ir3 cuboctahedra, edges with six equivalent CrIr6 cuboctahedra, edges with twenty-six IrCr3Ir3 cuboctahedra, and faces with twenty IrCr3Ir3 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.71–5.41 Å. In the fifth Ir site, Ir is bonded to three equivalent Cr and three equivalent Ir atoms to form distorted IrCr3Ir3 cuboctahedra that share corners with fourteen IrCr3Ir3 cuboctahedra, edges with twenty IrCr3Ir3 cuboctahedra, and faces with two equivalent IrIr16 cuboctahedra. All Ir–Cr bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UIr by Materials Project

UIr crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.77–3.06 Å. In the second U site, U is bonded in a 5-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.79–3.27 Å. In the third U site, U is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.77–3.05 Å. In the fourth U site, U is bonded in a 5-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.80–3.26 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to seven U and two Ir atoms. There are one shorter (3.08 Å) and one longer (3.18 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded in a 5-coordinate geometry to seven U and three Ir atoms. There are one shorter (2.98 Å) and one longer (3.07 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded in a 7-coordinate geometry to seven U and two Ir atoms. The Ir–Ir bond length is 3.20 Å. In the fourth Ir site, Ir is bonded in a 5-coordinate geometry to seven U and three Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg15Si2Ir5 by Materials Project

Mg15Ir5Si2 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to three Ir and one Si atom. There are a spread of Mg–Ir bond distances ranging from 2.71–3.01 Å. The Mg–Si bond length is 2.78 Å. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two Ir atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) Mg–Ir bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.82 Å) and one longer (3.00 Å) Mg–Ir bond lengths. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three Ir and one Si atom. There are a spread of Mg–Ir bond distances ranging from 2.71–2.83 Å. The Mg–Si bond length is 2.79 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to three Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.69–2.89 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to four Ir and two equivalent Si atoms. There are a spread of Mg–Ir bond distances ranging from 2.80–3.04 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) Mg–Si bond lengths. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to four Ir and two equivalent Si atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.03 Å. There are one shorter (2.77 Å) and one longer (2.82 Å) Mg–Si bond lengths. In the eighth Mg site, Mg is bonded in a linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.70 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Ir–Si bond length is 2.36 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Ir–Si bond length is 2.36 Å. In the third Ir site, Ir is bonded to ten Mg and two equivalent Si atoms to form distorted face-sharing IrMg10Si2 cuboctahedra. Both Ir–Si bond lengths are 2.38 Å. Si is bonded in a 9-coordinate geometry to six Mg and three Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg44Ir7 by Materials Project

Ir7Mg44 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 Ir atoms. Both Mg–Mg bond lengths are 3.09 Å. There are one shorter (2.66 Å) and one longer (2.91 Å) Mg–Ir bond lengths. In the second Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Ir atom. There are two shorter (3.05 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Ir bond length is 2.82 Å. In the third Mg site, Mg is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.81 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.75 Å) and one longer (2.95 Å) Mg–Ir bond lengths. In the fifth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mg and three equivalent Ir atoms. All Mg–Mg bond lengths are 3.03 Å. All Mg–Ir bond lengths are 2.86 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are three shorter (3.33 Å) and three longer (3.51 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to twelve Mg and two equivalent Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.47 Å. Both Mg–Ir bond lengths are 3.14 Å. In the eighth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.86 Å. In the ninth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Ir atoms. Both Mg–Ir bond lengths are 3.07 Å. In the tenth Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Mg and three equivalent Ir atoms. All Mg–Ir bond lengths are 2.69 Å. In the eleventh Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Ir atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) Mg–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing IrMg12 cuboctahedra. In the second Ir site, Ir is bonded to twelve Mg atoms to form a mixture of face and corner-sharing IrMg12 cuboctahedra. In the third Ir site, Ir is bonded to twelve Mg atoms to form corner-sharing IrMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UIr by Materials Project

UIr crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to three U and five Ir atoms. There are a spread of U–U bond distances ranging from 2.59–2.78 Å. There are a spread of U–Ir bond distances ranging from 2.65–3.00 Å. In the second U site, U is bonded in a 1-coordinate geometry to one U and seven Ir atoms. The U–U bond length is 2.64 Å. There are a spread of U–Ir bond distances ranging from 2.69–3.10 Å. In the third U site, U is bonded in a 5-coordinate geometry to three U and two Ir atoms. The U–U bond length is 2.47 Å. There are one shorter (2.93 Å) and one longer (2.95 Å) U–Ir bond lengths. In the fourth U site, U is bonded in a 3-coordinate geometry to two U and one Ir atom. The U–Ir bond length is 3.12 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 1-coordinate geometry to three U and seven Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.68–2.95 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to three U and seven Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.65–2.77 Å. In the third Ir site, Ir is bonded in a 11-coordinate geometry to four U and seven Ir atoms. There are one shorter (2.65 Å) and one longer (2.82 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded in a 1-coordinate geometry to five U and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc44Ir7 by Materials Project

Sc44Ir7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to six Sc and three equivalent Ir atoms. There are three shorter (3.13 Å) and three longer (3.24 Å) Sc–Sc bond lengths. All Sc–Ir bond lengths are 2.95 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to four Sc and two Ir atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Sc–Sc bond lengths. There are one shorter (2.69 Å) and one longer (3.13 Å) Sc–Ir bond lengths. In the third Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Ir atoms. All Sc–Sc bond lengths are 3.05 Å. All Sc–Ir bond lengths are 2.71 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to six Sc and three equivalent Ir atoms. There are three shorter (2.93 Å) and three longer (3.35 Å) Sc–Sc bond lengths. All Sc–Ir bond lengths are 2.97 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Ir atoms. There are a spread of Sc–Sc bond distances ranging from 3.26–3.66 Å. Both Sc–Ir bond lengths are 3.42 Å. In the sixth Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share edges with three equivalent IrSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are six shorter (3.22 Å) and three longer (3.51 Å) Sc–Sc bond lengths. In the seventh Sc site, Sc is bonded in a 2-coordinate geometry to three Sc and two Ir atoms. There are two shorter (3.07 Å) and one longer (3.18 Å) Sc–Sc bond lengths. There are one shorter (2.82 Å) and one longer (3.12 Å) Sc–Ir bond lengths. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Ir atoms. There are four shorter (3.41 Å) and two longer (3.45 Å) Sc–Sc bond lengths. Both Sc–Ir bond lengths are 3.29 Å. In the ninth Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Ir atom. The Sc–Ir bond length is 2.80 Å. In the tenth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.91 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to ten Sc and two Ir atoms. There are one shorter (3.01 Å) and one longer (3.14 Å) Sc–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Sc atoms to form a mixture of corner and face-sharing IrSc12 cuboctahedra. In the second Ir site, Ir is bonded to twelve Sc atoms to form IrSc12 cuboctahedra that share corners with six IrSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra. In the third Ir site, Ir is bonded in a 12-coordinate geometry to twelve Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(Bi4Ir)3 by Materials Project

IrCuBi6(IrBi3)2 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of one IrBi3 ribbon oriented in the (0, 1, 0) direction and one IrCuBi6 ribbon oriented in the (0, 1, 0) direction. In the IrBi3 ribbon, there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–Bi bond distances ranging from 2.80–2.98 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.78–2.97 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the third Bi site, Bi is bonded in a single-bond geometry to one Ir atom. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Ir atom. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the sixth Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the IrCuBi6 ribbon, Ir is bonded in a 9-coordinate geometry to two equivalent Cu and seven Bi atoms. Both Ir–Cu bond lengths are 2.74 Å. There are a spread of Ir–Bi bond distances ranging from 2.82–2.86 Å. Cu is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. There are a spread of Cu–Bi bond distances ranging from 2.81–3.01 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ir and one Cu atom. In the second Bi site, Bi is bonded in a 3-coordinate geometry to one Ir and two equivalent Cu atoms. In the third Bi site, Bi is bonded in a single-bond geometry to one Cu atom. In the fourth Bi site, Bi is bonded in a single-bond geometry to one Ir atom. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to two equivalent Ir and one Cu atom. In the sixth Bi site, Bi is bonded in a 3-coordinate geometry to one Ir and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Ir15C4 by Materials Project

Sc5Ir15C4 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 Ir atoms to form ScIr12 cuboctahedra that share corners with twelve ScIr12 cuboctahedra, faces with six ScIr12 cuboctahedra, and faces with four equivalent CIr6 octahedra. There are a spread of Sc–Ir bond distances ranging from 2.79–3.06 Å. In the second Sc site, Sc is bonded to twelve Ir atoms to form ScIr12 cuboctahedra that share corners with twelve ScIr12 cuboctahedra, faces with six ScIr12 cuboctahedra, and faces with eight CIr6 octahedra. There are a spread of Sc–Ir bond distances ranging from 2.85–2.95 Å. In the third Sc site, Sc is bonded to twelve Ir atoms to form ScIr12 cuboctahedra that share corners with twelve ScIr12 cuboctahedra, faces with six ScIr12 cuboctahedra, and faces with eight equivalent CIr6 octahedra. There are eight shorter (2.88 Å) and four longer (2.89 Å) Sc–Ir bond lengths. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted single-bond geometry to four equivalent Sc and one C atom. The Ir–C bond length is 1.94 Å. In the second Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Sc and two C atoms. There are one shorter (2.01 Å) and one longer (2.39 Å) Ir–C bond lengths. In the third Ir site, Ir is bonded to four equivalent Sc and two equivalent C atoms to form a mixture of distorted edge and corner-sharing IrSc4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ir–C bond lengths are 2.15 Å. In the fourth Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Sc atoms. In the fifth Ir site, Ir is bonded in a 2-coordinate geometry to four Sc and two equivalent C atoms. Both Ir–C bond lengths are 2.08 Å. In the sixth Ir site, Ir is bonded in a distorted linear geometry to four Sc and two equivalent C atoms. Both Ir–C bond lengths are 2.05 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ir atoms to form distorted CIr6 octahedra that share corners with five CIr6 octahedra and faces with eight ScIr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the second C site, C is bonded to six Ir atoms to form CIr6 octahedra that share corners with six CIr6 octahedra and faces with eight ScIr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg29Ir4 by Materials Project

Mg29Ir4 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 distorted single-bond geometry to two equivalent Mg and one Ir atom. Both Mg–Mg bond lengths are 3.19 Å. The Mg–Ir bond length is 2.82 Å. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.69 Å) and one longer (2.89 Å) Mg–Ir bond lengths. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 3.05 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Ir atom. The Mg–Mg bond length is 2.97 Å. The Mg–Ir bond length is 2.77 Å. In the sixth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.83 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to one Ir atom. The Mg–Ir bond length is 2.89 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. The Mg–Mg bond length is 2.96 Å. In the ninth Mg site, Mg is bonded in a tetrahedral geometry to four equivalent Mg atoms. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.78 Å) and one longer (2.95 Å) Mg–Ir bond lengths. In the eleventh Mg site, Mg is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.83 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Mg atoms to form a mixture of corner and face-sharing IrMg12 cuboctahedra. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Ir site, Ir is bonded to twelve Mg atoms to form corner-sharing IrMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Cd4Ir7 by Materials Project

Pr23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both Pr–Ir bond lengths are 2.91 Å. There are one shorter (3.68 Å) and one longer (3.71 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three Ir atoms. There are two shorter (2.98 Å) and one longer (3.03 Å) Pr–Ir bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.87 Å) and one longer (2.92 Å) Pr–Ir bond lengths. Both Pr–Cd bond lengths are 3.66 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pr–Ir bond lengths. There are two shorter (3.59 Å) and one longer (3.62 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both Pr–Ir bond lengths are 3.65 Å. The Pr–Cd bond length is 3.40 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Pr–Ir bond lengths are 2.96 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.91 Å) and two longer (3.64 Å) Pr–Ir bond lengths. The Pr–Cd bond length is 3.42 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.48 Å) and one longer (3.62 Å) Pr–Ir bond lengths. Both Pr–Cd bond lengths are 3.45 Å. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Pr–Ir bond lengths are 2.93 Å. All Pr–Cd bond lengths are 3.60 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Mg4Ir7 by Materials Project

Mg4La23Ir7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine La atoms to form face-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–La bond distances ranging from 3.52–3.76 Å. In the second Mg site, Mg is bonded to three Mg and nine La atoms to form a mixture of face and corner-sharing MgLa9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–La bond distances ranging from 3.49–3.80 Å. There are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 2.93 Å. In the second La site, La is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (3.00 Å) and one longer (3.07 Å) La–Ir bond lengths. In the third La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two Ir atoms. There are one shorter (2.89 Å) and one longer (2.94 Å) La–Ir bond lengths. In the fourth La site, La is bonded in a 3-coordinate geometry to three Mg and three Ir atoms. There are two shorter (2.94 Å) and one longer (2.97 Å) La–Ir bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to one Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 3.69 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All La–Ir bond lengths are 2.98 Å. In the seventh La site, La is bonded in a distorted water-like geometry to one Mg and four Ir atoms. There are two shorter (2.93 Å) and two longer (3.68 Å) La–Ir bond lengths. In the eighth La site, La is bonded in a 4-coordinate geometry to two equivalent Mg and two Ir atoms. There are one shorter (3.54 Å) and one longer (3.67 Å) La–Ir bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All La–Ir bond lengths are 2.93 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight La atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm23Cd4Ir7 by Materials Project

Sm23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both Sm–Ir bond lengths are 2.86 Å. Both Sm–Cd bond lengths are 3.62 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.92 Å) and one longer (2.95 Å) Sm–Ir bond lengths. In the third Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.82 Å) and one longer (2.86 Å) Sm–Ir bond lengths. Both Sm–Cd bond lengths are 3.60 Å. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) Sm–Ir bond lengths. There are two shorter (3.52 Å) and one longer (3.56 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 1-coordinate geometry to two equivalent Ir and one Cd atom. Both Sm–Ir bond lengths are 3.58 Å. The Sm–Cd bond length is 3.32 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Sm–Ir bond lengths are 2.89 Å. In the seventh Sm site, Sm is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.85 Å) and two longer (3.55 Å) Sm–Ir bond lengths. The Sm–Cd bond length is 3.36 Å. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.43 Å) and one longer (3.57 Å) Sm–Ir bond lengths. Both Sm–Cd bond lengths are 3.38 Å. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Sm–Ir bond lengths are 2.87 Å. All Sm–Cd bond lengths are 3.52 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Sm atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Sm and three equivalent Cd atoms to form face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded to nine Sm and three Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Ir7 by Materials Project

Nb5Ir7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to nine Ir atoms. There are a spread of Nb–Ir bond distances ranging from 2.72–2.88 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to eight Ir atoms. There are a spread of Nb–Ir bond distances ranging from 2.77–2.84 Å. In the third Nb site, Nb is bonded to eight Ir atoms to form distorted NbIr8 cuboctahedra that share corners with four equivalent NbIr8 cuboctahedra, corners with four equivalent IrNb6Ir6 cuboctahedra, edges with two equivalent NbIr8 cuboctahedra, and faces with two equivalent NbIr8 cuboctahedra. There are a spread of Nb–Ir bond distances ranging from 2.78–2.86 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to eight Nb atoms. In the second Ir site, Ir is bonded to four equivalent Nb and two equivalent Ir atoms to form a mixture of distorted edge and corner-sharing IrNb4Ir2 cuboctahedra. Both Ir–Ir bond lengths are 2.78 Å. In the third Ir site, Ir is bonded to six Nb and six Ir atoms to form distorted IrNb6Ir6 cuboctahedra that share corners with two equivalent NbIr8 cuboctahedra, corners with ten IrNb4Ir2 cuboctahedra, edges with eight IrNb4Ir2 cuboctahedra, and faces with seven IrNb8Ir cuboctahedra. There are two shorter (2.78 Å) and three longer (2.85 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to eight Nb and one Ir atom to form distorted IrNb8Ir cuboctahedra that share corners with nine IrNb8Ir cuboctahedra, edges with six IrNb4Ir2 cuboctahedra, and faces with six IrNb8Ir cuboctahedra. In the fifth Ir site, Ir is bonded in a distorted water-like geometry to two equivalent Nb and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Cd4Ir7 by Materials Project

Nd23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both Nd–Ir bond lengths are 2.89 Å. There are one shorter (3.65 Å) and one longer (3.67 Å) Nd–Cd bond lengths. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.96 Å) and one longer (3.00 Å) Nd–Ir bond lengths. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.89 Å) Nd–Ir bond lengths. Both Nd–Cd bond lengths are 3.64 Å. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.92 Å) and one longer (2.94 Å) Nd–Ir bond lengths. There are two shorter (3.56 Å) and one longer (3.59 Å) Nd–Cd bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both Nd–Ir bond lengths are 3.62 Å. The Nd–Cd bond length is 3.36 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Nd–Ir bond lengths are 2.93 Å. In the seventh Nd site, Nd is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.89 Å) and two longer (3.61 Å) Nd–Ir bond lengths. The Nd–Cd bond length is 3.40 Å. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.46 Å) and one longer (3.60 Å) Nd–Ir bond lengths. Both Nd–Cd bond lengths are 3.43 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Nd–Ir bond lengths are 2.91 Å. All Nd–Cd bond lengths are 3.57 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å. In the second Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Ir7 by Materials Project

La23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both La–Ir bond lengths are 2.92 Å. There are one shorter (3.72 Å) and one longer (3.77 Å) La–Cd bond lengths. In the second La site, La is bonded in a 3-coordinate geometry to three Ir atoms. There are two shorter (2.99 Å) and one longer (3.07 Å) La–Ir bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.72 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.95 Å) and one longer (2.99 Å) La–Ir bond lengths. There are two shorter (3.64 Å) and one longer (3.67 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both La–Ir bond lengths are 3.67 Å. The La–Cd bond length is 3.45 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All La–Ir bond lengths are 2.99 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.93 Å) and two longer (3.68 Å) La–Ir bond lengths. The La–Cd bond length is 3.48 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.51 Å) and one longer (3.65 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.48 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All La–Ir bond lengths are 2.94 Å. All La–Cd bond lengths are 3.67 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight La atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗