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DOE OSTI2020

Materials Data on IrRu by Materials Project

RuIr is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Ru and six Ir atoms to form RuIr6Ru6 cuboctahedra that share corners with twelve RuIr6Ru6 cuboctahedra, edges with twelve RuIr6Ru6 cuboctahedra, edges with twelve IrIr6Ru6 cuboctahedra, faces with six equivalent RuIr6Ru6 cuboctahedra, and faces with twelve IrIr6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.72 Å. All Ru–Ir bond lengths are 2.72 Å. In the second Ru site, Ru is bonded to ten equivalent Ru and six Ir atoms to form RuIr6Ru10 cuboctahedra that share corners with ten IrIr6Ru6 cuboctahedra, corners with twelve RuIr6Ru6 cuboctahedra, edges with eight IrIr6Ru6 cuboctahedra, edges with sixteen RuIr6Ru6 cuboctahedra, faces with sixteen equivalent RuIr6Ru10 cuboctahedra, and faces with eighteen IrIr6Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.72–5.43 Å. All Ru–Ir bond lengths are 2.72 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ru and six equivalent Ir atoms to form IrIr6Ru6 cuboctahedra that share corners with twelve IrIr6Ru6 cuboctahedra, edges with twelve equivalent RuIr6Ru6 cuboctahedra, edges with twelve IrIr6Ru6 cuboctahedra, faces with six equivalent IrIr6Ru6 cuboctahedra, and faces with twelve equivalent RuIr6Ru6 cuboctahedra. All Ir–Ir bond lengths are 2.72 Å. In the second Ir site, Ir is bonded to six Ru and six equivalent Ir atoms to form IrIr6Ru6 cuboctahedra that share corners with five equivalent RuIr6Ru10 cuboctahedra, corners with twelve IrIr6Ru6 cuboctahedra, edges with ten RuIr6Ru6 cuboctahedra, edges with twelve IrIr6Ru6 cuboctahedra, faces with six equivalent IrIr6Ru6 cuboctahedra, and faces with fifteen RuIr6Ru6 cuboctahedra. All Ir–Ru bond lengths are 2.72 Å. All Ir–Ir bond lengths are 2.72 Å. In the third Ir site, Ir is bonded to six Ru and six equivalent Ir atoms to form IrIr6Ru6 cuboctahedra that share corners with five equivalent RuIr6Ru10 cuboctahedra, corners with twelve IrIr6Ru6 cuboctahedra, edges with ten RuIr6Ru6 cuboctahedra, edges with twelve IrIr6Ru6 cuboctahedra, faces with six equivalent IrIr6Ru6 cuboctahedra, and faces with fifteen RuIr6Ru6 cuboctahedra. All Ir–Ir bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Sb4Ir3 by Materials Project

Pr2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of Pr–Ir bond distances ranging from 3.23–3.69 Å. There are a spread of Pr–Sb bond distances ranging from 3.34–3.91 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to six Ir and nine Sb atoms. There are a spread of Pr–Ir bond distances ranging from 3.30–3.63 Å. There are a spread of Pr–Sb bond distances ranging from 3.28–3.86 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five Pr and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.64–2.75 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four Pr, two equivalent Ir, and four Sb atoms. Both Ir–Ir bond lengths are 3.04 Å. There are one shorter (2.61 Å) and three longer (2.66 Å) Ir–Sb bond lengths. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five Pr and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.61–2.70 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five Pr and three Ir atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to four Pr and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five Pr and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four Pr and four Ir atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nd2Sb4Ir3 by Materials Project

Nd2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of Nd–Ir bond distances ranging from 3.23–3.69 Å. There are a spread of Nd–Sb bond distances ranging from 3.34–3.90 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to six Ir and nine Sb atoms. There are a spread of Nd–Ir bond distances ranging from 3.29–3.62 Å. There are a spread of Nd–Sb bond distances ranging from 3.27–3.85 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five Nd and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.64–2.74 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four Nd, two equivalent Ir, and four Sb atoms. Both Ir–Ir bond lengths are 3.03 Å. There are one shorter (2.61 Å) and three longer (2.66 Å) Ir–Sb bond lengths. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five Nd and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.60–2.69 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five Nd and three Ir atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to four Nd and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five Nd and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four Nd and four Ir atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LaGeIr by Materials Project

LaIrGe is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to six Ir and six Ge atoms to form a mixture of edge and face-sharing LaGe6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.31 Å) La–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.30 Å) La–Ge bond lengths. In the second La site, La is bonded to six Ir and six Ge atoms to form a mixture of edge and face-sharing LaGe6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.31 Å) La–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.30 Å) La–Ge bond lengths. In the third La site, La is bonded to six Ir and six Ge atoms to form a mixture of edge and face-sharing LaGe6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.31 Å) La–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.30 Å) La–Ge bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six La and three equivalent Ge atoms. All Ir–La bond lengths are 3.31 Å. There are one shorter (2.45 Å) and two longer (2.47 Å) Ir–Ge bond lengths. In the third Ir site, Ir is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Ir–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to six La and three Ir atoms. Both Ge–La bond lengths are 3.25 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six La and three Ir atoms. In the third Ge site, Ge is bonded in a 3-coordinate geometry to six La and three Ir atoms. The Ge–Ir bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrRh by Materials Project

IrRh is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ir and six equivalent Rh atoms to form IrIr6Rh6 cuboctahedra that share corners with twelve IrIr6Rh6 cuboctahedra, edges with twelve IrIr6Rh6 cuboctahedra, edges with twelve equivalent RhIr6Rh6 cuboctahedra, faces with six equivalent IrIr6Rh6 cuboctahedra, and faces with twelve equivalent RhIr6Rh6 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å. All Ir–Rh bond lengths are 2.73 Å. In the second Ir site, Ir is bonded to six equivalent Ir and six Rh atoms to form IrIr6Rh6 cuboctahedra that share corners with five equivalent RhIr6Rh10 cuboctahedra, corners with twelve IrIr6Rh6 cuboctahedra, edges with ten RhIr6Rh6 cuboctahedra, edges with twelve IrIr6Rh6 cuboctahedra, faces with six equivalent IrIr6Rh6 cuboctahedra, and faces with fifteen RhIr6Rh6 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å. All Ir–Rh bond lengths are 2.73 Å. In the third Ir site, Ir is bonded to six equivalent Ir and six Rh atoms to form IrIr6Rh6 cuboctahedra that share corners with five equivalent RhIr6Rh10 cuboctahedra, corners with twelve IrIr6Rh6 cuboctahedra, edges with ten RhIr6Rh6 cuboctahedra, edges with twelve IrIr6Rh6 cuboctahedra, faces with six equivalent IrIr6Rh6 cuboctahedra, and faces with fifteen RhIr6Rh6 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å. All Ir–Rh bond lengths are 2.73 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six Ir and six equivalent Rh atoms to form RhIr6Rh6 cuboctahedra that share corners with twelve RhIr6Rh6 cuboctahedra, edges with twelve IrIr6Rh6 cuboctahedra, edges with twelve RhIr6Rh6 cuboctahedra, faces with six equivalent RhIr6Rh6 cuboctahedra, and faces with twelve IrIr6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.73 Å. In the second Rh site, Rh is bonded to six Ir and ten equivalent Rh atoms to form RhIr6Rh10 cuboctahedra that share corners with ten IrIr6Rh6 cuboctahedra, corners with twelve RhIr6Rh6 cuboctahedra, edges with eight IrIr6Rh6 cuboctahedra, edges with sixteen RhIr6Rh6 cuboctahedra, faces with sixteen equivalent RhIr6Rh10 cuboctahedra, and faces with eighteen IrIr6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.73–5.46 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Pu5Ir4 by Materials Project

Pu5Ir4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Pu–Ir bond distances ranging from 2.63–3.20 Å. In the second Pu site, Pu is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Pu–Ir bond distances ranging from 2.67–2.91 Å. In the third Pu site, Pu is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of Pu–Ir bond distances ranging from 2.77–3.23 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to eight Pu and one Ir atom. The Ir–Ir bond length is 2.78 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to eight Pu and one Ir atom. In the third Ir site, Ir is bonded in a 5-coordinate geometry to eight Pu and one Ir atom. The Ir–Ir bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
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Materials Data on CeIr3 by Materials Project

CeIr3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.45 Å) Ce–Ir bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.06–3.35 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form IrCe6Ir6 cuboctahedra that share corners with twelve equivalent IrCe5Ir7 cuboctahedra, edges with six equivalent IrCe6Ir6 cuboctahedra, and faces with eighteen equivalent IrCe5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.72 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.67–3.08 Å. In the third Ir site, Ir is bonded to five Ce and seven Ir atoms to form distorted IrCe5Ir7 cuboctahedra that share corners with seventeen IrCe6Ir6 cuboctahedra, edges with eight equivalent IrCe5Ir7 cuboctahedra, and faces with fourteen IrCe6Ir6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnB3Ir4 by Materials Project

Ir4ZnB3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.80 Å. All Ir–B bond lengths are 2.19 Å. In the second Ir site, Ir is bonded to six B atoms to form a mixture of distorted face, edge, and corner-sharing IrB6 pentagonal pyramids. All Ir–B bond lengths are 2.24 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.13 Å) and two longer (2.16 Å) Ir–B bond lengths. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.81 Å. All Ir–B bond lengths are 2.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight equivalent Ir and four equivalent Zn atoms to form distorted ZnZn4Ir8 cuboctahedra that share corners with four equivalent ZnZn4Ir8 cuboctahedra, corners with eight equivalent BIr6 pentagonal pyramids, edges with eight equivalent BIr6 pentagonal pyramids, faces with eight equivalent ZnZn4Ir8 cuboctahedra, and faces with two equivalent BIr6 pentagonal pyramids. There are two shorter (2.81 Å) and two longer (2.85 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight equivalent Ir atoms. There are three inequivalent B sites. In the first B site, B is bonded to six Ir atoms to form distorted BIr6 pentagonal pyramids that share corners with four equivalent ZnZn4Ir8 cuboctahedra, corners with eight BIr6 pentagonal pyramids, edges with four equivalent ZnZn4Ir8 cuboctahedra, edges with two equivalent BIr6 pentagonal pyramids, a faceface with one ZnZn4Ir8 cuboctahedra, and faces with two equivalent BIr6 pentagonal pyramids. In the second B site, B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids. In the third B site, B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on CeSiIr2 by Materials Project

CeIr2Si crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to ten Ir and four equivalent Si atoms. There are a spread of Ce–Ir bond distances ranging from 3.04–3.36 Å. All Ce–Si bond lengths are 3.18 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to ten Ir and four equivalent Si atoms. There are a spread of Ce–Ir bond distances ranging from 3.04–3.36 Å. All Ce–Si bond lengths are 3.18 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to ten Ir and four equivalent Si atoms. There are a spread of Ce–Ir bond distances ranging from 3.04–3.36 Å. All Ce–Si bond lengths are 3.18 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ce and four equivalent Si atoms to form a mixture of distorted edge and face-sharing IrCe4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. In the second Ir site, Ir is bonded to four Ce and four equivalent Si atoms to form a mixture of distorted edge and face-sharing IrCe4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. In the third Ir site, Ir is bonded in a 1-coordinate geometry to six equivalent Ce, two equivalent Ir, and one Si atom. Both Ir–Ir bond lengths are 2.60 Å. The Ir–Si bond length is 2.39 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2B3Ir4 by Materials Project

Ir4Cu2B3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Cu and four equivalent B atoms. All Ir–Cu bond lengths are 2.72 Å. All Ir–B bond lengths are 2.21 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Cu and four equivalent B atoms. All Ir–Cu bond lengths are 2.72 Å. All Ir–B bond lengths are 2.18 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.13 Å) and two longer (2.17 Å) Ir–B bond lengths. In the fourth Ir site, Ir is bonded to six B atoms to form a mixture of distorted corner, edge, and face-sharing IrB6 pentagonal pyramids. All Ir–B bond lengths are 2.25 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Ir, four equivalent Cu, and one B atom. All Cu–Cu bond lengths are 2.47 Å. The Cu–B bond length is 2.68 Å. In the second Cu site, Cu is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Cu atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir and one Cu atom. In the second B site, B is bonded in a 6-coordinate geometry to six Ir atoms. In the third B site, B is bonded to six Ir atoms to form a mixture of distorted corner, edge, and face-sharing BIr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlIr by Materials Project

ZrIrAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Ir, and four equivalent Al atoms. All Zr–Zr bond lengths are 3.24 Å. There are a spread of Zr–Ir bond distances ranging from 2.86–3.20 Å. There are two shorter (3.18 Å) and two longer (3.19 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four Zr, seven Ir, and five Al atoms. The Zr–Zr bond length is 2.94 Å. There are a spread of Zr–Ir bond distances ranging from 3.03–3.07 Å. There are a spread of Zr–Al bond distances ranging from 3.05–3.20 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six Zr and six Al atoms to form distorted IrZr6Al6 cuboctahedra that share corners with six IrZr6Al6 cuboctahedra and edges with six IrZr6Al2Ir4 cuboctahedra. There are four shorter (2.60 Å) and two longer (2.75 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a 12-coordinate geometry to six Zr, four Ir, and two equivalent Al atoms. There are a spread of Ir–Ir bond distances ranging from 2.66–2.74 Å. Both Ir–Al bond lengths are 2.56 Å. In the third Ir site, Ir is bonded to six Zr, four equivalent Ir, and two equivalent Al atoms to form distorted IrZr6Al2Ir4 cuboctahedra that share corners with six IrZr6Al6 cuboctahedra and edges with six IrZr6Al2Ir4 cuboctahedra. Both Ir–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Zr, four Ir, and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Ir, and four Al atoms. There are one shorter (2.61 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on HfAlIr by Materials Project

HfIrAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Ir, and four equivalent Al atoms. There are two shorter (3.21 Å) and one longer (3.23 Å) Hf–Hf bond lengths. There are a spread of Hf–Ir bond distances ranging from 2.83–3.19 Å. There are two shorter (3.16 Å) and two longer (3.18 Å) Hf–Al bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four Hf, seven Ir, and five Al atoms. The Hf–Hf bond length is 2.94 Å. There are a spread of Hf–Ir bond distances ranging from 3.01–3.07 Å. There are a spread of Hf–Al bond distances ranging from 3.03–3.18 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six Hf and six Al atoms to form distorted IrHf6Al6 cuboctahedra that share corners with six IrHf6Al6 cuboctahedra and edges with six IrHf6Al2Ir4 cuboctahedra. There are a spread of Ir–Al bond distances ranging from 2.58–2.74 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to six Hf, four Ir, and two equivalent Al atoms. There are a spread of Ir–Ir bond distances ranging from 2.64–2.72 Å. Both Ir–Al bond lengths are 2.54 Å. In the third Ir site, Ir is bonded to six Hf, four equivalent Ir, and two equivalent Al atoms to form distorted IrHf6Al2Ir4 cuboctahedra that share corners with six IrHf6Al6 cuboctahedra and edges with six IrHf6Al2Ir4 cuboctahedra. Both Ir–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Hf, four Ir, and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Hf, two equivalent Ir, and four Al atoms. There are one shorter (2.59 Å) and one longer (2.77 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2B2Ir5 by Materials Project

Ce2Ir5B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce and twelve Ir atoms. The Ce–Ce bond length is 3.20 Å. There are a spread of Ce–Ir bond distances ranging from 3.15–3.28 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to two Ce, twelve Ir, and six B atoms. The Ce–Ce bond length is 3.26 Å. There are six shorter (3.10 Å) and six longer (3.20 Å) Ce–Ir bond lengths. All Ce–B bond lengths are 3.18 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to five Ce, one Ir, and two B atoms. The Ir–Ir bond length is 2.74 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Ce and four B atoms. There are two shorter (2.23 Å) and two longer (2.25 Å) Ir–B bond lengths. In the third Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form edge-sharing IrCe6Ir6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Ir atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Ir atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ge5Ir4 by Materials Project

Ir4Ge5 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.46–2.68 Å. In the second Ir site, Ir is bonded to six Ge atoms to form distorted corner-sharing IrGe6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are four shorter (2.48 Å) and two longer (2.60 Å) Ir–Ge bond lengths. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Ge atoms. All Ir–Ge bond lengths are 2.47 Å. In the fourth Ir site, Ir is bonded to six Ge atoms to form a mixture of distorted edge and corner-sharing IrGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ir–Ge bond distances ranging from 2.45–2.56 Å. In the fifth Ir site, Ir is bonded to six Ge atoms to form a mixture of distorted edge and corner-sharing IrGe6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ir–Ge bond distances ranging from 2.42–2.60 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to five Ir atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five Ir atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mn2(IrO6)2 by Materials Project

Ca3Mn2(IrO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.56 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.67 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Ir–O bond distances ranging from 1.90–2.00 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Ir–O bond distances ranging from 1.91–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the fourth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form distorted corner-sharing OCa2MnIr tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the twelfth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiGeIr by Materials Project

TiIrGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 11-coordinate geometry to six Ir and five Ge atoms. There are a spread of Ti–Ir bond distances ranging from 2.78–2.92 Å. There are a spread of Ti–Ge bond distances ranging from 2.71–2.99 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Ir and six Ge atoms. There are two shorter (2.93 Å) and two longer (3.16 Å) Ti–Ir bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.61–3.20 Å. In the third Ti site, Ti is bonded in a 9-coordinate geometry to four Ir and five Ge atoms. There are two shorter (2.83 Å) and two longer (2.86 Å) Ti–Ir bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.69–2.81 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four Ti, one Ir, and four Ge atoms. The Ir–Ir bond length is 2.89 Å. There are a spread of Ir–Ge bond distances ranging from 2.52–2.54 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to six Ti, two equivalent Ir, and four Ge atoms. There are two shorter (2.50 Å) and two longer (2.55 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Ir atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four Ti and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VIr by Materials Project

IrV is beta-prime cadmium gold-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are six inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to one V and eight Ir atoms. The V–V bond length is 2.54 Å. There are a spread of V–Ir bond distances ranging from 2.59–2.71 Å. In the second V site, V is bonded in a 12-coordinate geometry to one V and eight Ir atoms. The V–V bond length is 2.57 Å. There are a spread of V–Ir bond distances ranging from 2.65–2.73 Å. In the third V site, V is bonded in a body-centered cubic geometry to eight Ir atoms. There are four shorter (2.55 Å) and four longer (2.60 Å) V–Ir bond lengths. In the fourth V site, V is bonded in a 8-coordinate geometry to eight Ir atoms. There are four shorter (2.60 Å) and four longer (2.64 Å) V–Ir bond lengths. In the fifth V site, V is bonded to four V and eight Ir atoms to form a mixture of distorted corner and face-sharing VV4Ir8 cuboctahedra. There are one shorter (2.78 Å) and one longer (2.90 Å) V–V bond lengths. All V–Ir bond lengths are 2.74 Å. In the sixth V site, V is bonded to four V and eight Ir atoms to form a mixture of distorted corner and face-sharing VV4Ir8 cuboctahedra. The V–V bond length is 2.68 Å. There are four shorter (2.79 Å) and four longer (2.80 Å) V–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight V atoms. In the third Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Sb4Ir3 by Materials Project

La2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of La–Ir bond distances ranging from 3.25–3.71 Å. There are a spread of La–Sb bond distances ranging from 3.37–3.90 Å. In the second La site, La is bonded in a 8-coordinate geometry to six Ir and nine Sb atoms. There are a spread of La–Ir bond distances ranging from 3.33–3.63 Å. There are a spread of La–Sb bond distances ranging from 3.30–3.83 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five La and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.65–2.76 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four La and four Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.62–2.67 Å. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five La and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.61–2.70 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five La and three Ir atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to four La and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five La and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four La and four Ir atoms.

36 MATERIALS SCIENCE↗