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DOE OSTI2020

Materials Data on Al2CuIr by Materials Project

Al2CuIr crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ir is bonded in a 12-coordinate geometry to four equivalent Cu and eight Al atoms. All Ir–Cu bond lengths are 2.93 Å. There are five shorter (2.58 Å) and three longer (2.67 Å) Ir–Al bond lengths. Cu is bonded to four equivalent Ir, two equivalent Cu, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing CuAl6Cu2Ir4 cuboctahedra. Both Cu–Cu bond lengths are 2.55 Å. There are four shorter (2.56 Å) and two longer (2.62 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ir and two equivalent Cu atoms. In the second Al site, Al is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Cu atoms.

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DOE OSTI2020

Materials Data on SmSi3Ir by Materials Project

SmIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.36 Å) and one longer (3.39 Å) Sm–Ir bond lengths. There are a spread of Sm–Si bond distances ranging from 3.11–3.37 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Sm and five Si atoms. There are one shorter (2.36 Å) and four longer (2.38 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Sm, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.58 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Sm, two equivalent Ir, and two equivalent Si atoms.

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DOE OSTI2020

Materials Data on DyB4(IrRh)2 by Materials Project

DyB4(IrRh)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Ir, six equivalent Rh, and twelve B atoms. There are two shorter (2.99 Å) and four longer (3.20 Å) Dy–Ir bond lengths. There are two shorter (2.97 Å) and four longer (3.20 Å) Dy–Rh bond lengths. There are a spread of Dy–B bond distances ranging from 3.05–3.16 Å. Ir is bonded in a 12-coordinate geometry to three equivalent Dy and five B atoms. There are a spread of Ir–B bond distances ranging from 2.22–2.27 Å. Rh is bonded in a 5-coordinate geometry to three equivalent Dy and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.25 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Dy, three equivalent Ir, two equivalent Rh, and one B atom. The B–B bond length is 1.84 Å. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Dy, two equivalent Ir, three equivalent Rh, and one B atom. The B–B bond length is 1.83 Å.

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DOE OSTI2020

Materials Data on Ir3Pb by Materials Project

Ir3Pb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir is bonded to eight equivalent Ir and four equivalent Pb atoms to form IrIr8Pb4 cuboctahedra that share corners with twelve equivalent IrIr8Pb4 cuboctahedra, edges with eight equivalent PbIr12 cuboctahedra, edges with sixteen equivalent IrIr8Pb4 cuboctahedra, faces with four equivalent PbIr12 cuboctahedra, and faces with fourteen equivalent IrIr8Pb4 cuboctahedra. All Ir–Ir bond lengths are 2.87 Å. All Ir–Pb bond lengths are 2.87 Å. Pb is bonded to twelve equivalent Ir atoms to form PbIr12 cuboctahedra that share corners with twelve equivalent PbIr12 cuboctahedra, edges with twenty-four equivalent IrIr8Pb4 cuboctahedra, faces with six equivalent PbIr12 cuboctahedra, and faces with twelve equivalent IrIr8Pb4 cuboctahedra.

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DOE OSTI2020

Materials Data on EuGe7Ir3 by Materials Project

EuIr3Ge7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Ir and twelve equivalent Ge atoms. All Eu–Ir bond lengths are 3.24 Å. There are six shorter (3.29 Å) and six longer (3.30 Å) Eu–Ge bond lengths. Ir is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.53–2.65 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a trigonal planar geometry to three equivalent Ir and six equivalent Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Eu, three equivalent Ir, and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.79–2.91 Å.

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DOE OSTI2020

Materials Data on EuGe3Ir by Materials Project

EuIrGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Ge atoms. All Eu–Ir bond lengths are 3.52 Å. There are a spread of Eu–Ge bond distances ranging from 3.28–3.42 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Eu and five Ge atoms. There are one shorter (2.40 Å) and four longer (2.47 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Eu, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.77 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Eu, one Ir, and four equivalent Ge atoms.

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DOE OSTI2020

Materials Data on Ir3Rh by Materials Project

Ir3Rh is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir is bonded to eight equivalent Ir and four equivalent Rh atoms to form IrIr8Rh4 cuboctahedra that share corners with twelve equivalent IrIr8Rh4 cuboctahedra, edges with eight equivalent RhIr12 cuboctahedra, edges with sixteen equivalent IrIr8Rh4 cuboctahedra, faces with four equivalent RhIr12 cuboctahedra, and faces with fourteen equivalent IrIr8Rh4 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å. All Ir–Rh bond lengths are 2.74 Å. Rh is bonded to twelve equivalent Ir atoms to form RhIr12 cuboctahedra that share corners with twelve equivalent RhIr12 cuboctahedra, edges with twenty-four equivalent IrIr8Rh4 cuboctahedra, faces with six equivalent RhIr12 cuboctahedra, and faces with twelve equivalent IrIr8Rh4 cuboctahedra.

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DOE OSTI2020

Materials Data on EuSi3Ir by Materials Project

EuIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.38 Å) and one longer (3.45 Å) Eu–Ir bond lengths. There are a spread of Eu–Si bond distances ranging from 3.13–3.38 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Eu and five Si atoms. All Ir–Si bond lengths are 2.39 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Eu, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Eu, two equivalent Ir, and two equivalent Si atoms.

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DOE OSTI2020

Materials Data on ThSi3Ir by Materials Project

ThIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. There are one shorter (3.35 Å) and four longer (3.39 Å) Th–Ir bond lengths. There are a spread of Th–Si bond distances ranging from 3.13–3.36 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Th and five Si atoms. There are one shorter (2.38 Å) and four longer (2.40 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Th, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Th, two equivalent Ir, and two equivalent Si atoms.

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DOE OSTI2020

Materials Data on IrOs by Materials Project

OsIr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Os is bonded to six equivalent Os and six equivalent Ir atoms to form OsIr6Os6 cuboctahedra that share corners with eighteen equivalent OsIr6Os6 cuboctahedra, edges with six equivalent OsIr6Os6 cuboctahedra, edges with twelve equivalent IrIr6Os6 cuboctahedra, faces with eight equivalent OsIr6Os6 cuboctahedra, and faces with twelve equivalent IrIr6Os6 cuboctahedra. All Os–Os bond lengths are 2.76 Å. All Os–Ir bond lengths are 2.71 Å. Ir is bonded to six equivalent Os and six equivalent Ir atoms to form IrIr6Os6 cuboctahedra that share corners with eighteen equivalent IrIr6Os6 cuboctahedra, edges with six equivalent IrIr6Os6 cuboctahedra, edges with twelve equivalent OsIr6Os6 cuboctahedra, faces with eight equivalent IrIr6Os6 cuboctahedra, and faces with twelve equivalent OsIr6Os6 cuboctahedra. All Ir–Ir bond lengths are 2.76 Å.

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DOE OSTI2020

Materials Data on GdSi3Ir by Materials Project

GdIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.34 Å) and one longer (3.40 Å) Gd–Ir bond lengths. There are a spread of Gd–Si bond distances ranging from 3.09–3.35 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Gd and five Si atoms. There are one shorter (2.35 Å) and four longer (2.37 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Gd, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Gd, two equivalent Ir, and two equivalent Si atoms.

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DOE OSTI2020

Materials Data on CrIr3 by Materials Project

Ir3Cr is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Ir atoms to form CrIr12 cuboctahedra that share corners with six equivalent CrIr12 cuboctahedra, corners with twelve equivalent IrCr4Ir8 cuboctahedra, edges with eighteen equivalent IrCr4Ir8 cuboctahedra, faces with eight equivalent CrIr12 cuboctahedra, and faces with twelve equivalent IrCr4Ir8 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.72 Å) Cr–Ir bond lengths. Ir is bonded to four equivalent Cr and eight equivalent Ir atoms to form distorted IrCr4Ir8 cuboctahedra that share corners with four equivalent CrIr12 cuboctahedra, corners with fourteen equivalent IrCr4Ir8 cuboctahedra, edges with six equivalent CrIr12 cuboctahedra, edges with twelve equivalent IrCr4Ir8 cuboctahedra, faces with four equivalent CrIr12 cuboctahedra, and faces with sixteen equivalent IrCr4Ir8 cuboctahedra. There are six shorter (2.68 Å) and two longer (2.76 Å) Ir–Ir bond lengths.

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DOE OSTI2020

Materials Data on TbSi3Ir by Materials Project

TbIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.33 Å) and one longer (3.39 Å) Tb–Ir bond lengths. There are a spread of Tb–Si bond distances ranging from 3.08–3.35 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Tb and five Si atoms. There are one shorter (2.33 Å) and four longer (2.37 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Tb, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Tb, two equivalent Ir, and two equivalent Si atoms.

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DOE OSTI2020

Materials Data on CeSi3Ir by Materials Project

CeIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are one shorter (3.35 Å) and four longer (3.37 Å) Ce–Ir bond lengths. There are eight shorter (3.10 Å) and four longer (3.39 Å) Ce–Si bond lengths. Ir is bonded in a 5-coordinate geometry to five equivalent Ce and five Si atoms. There are one shorter (2.37 Å) and four longer (2.38 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ce, two equivalent Ir, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo4Ir by Materials Project

Mo4Ir is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Ir atoms to form MoMo9Ir3 cuboctahedra that share corners with twelve MoMo9Ir3 cuboctahedra, edges with six equivalent IrMo6Ir6 cuboctahedra, edges with eighteen MoMo9Ir3 cuboctahedra, faces with six equivalent IrMo6Ir6 cuboctahedra, and faces with twelve MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.92 Å) Mo–Mo bond lengths. All Mo–Ir bond lengths are 2.78 Å. In the second Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.90 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.92 Å) Mo–Mo bond lengths. In the fourth Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.78–2.92 Å. In the fifth Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with three equivalent IrMo6Ir6 cuboctahedra, corners with nine MoMo9Ir3 cuboctahedra, edges with three equivalent IrMo6Ir6 cuboctahedra, edges with twenty-one MoMo9Ir3 cuboctahedra, and faces with eighteen MoMo9Ir3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.92 Å) Mo–Mo bond lengths. Ir is bonded to six equivalent Mo and six equivalent Ir atoms to form IrMo6Ir6 cuboctahedra that share corners with six equivalent MoMo12 cuboctahedra, corners with six equivalent IrMo6Ir6 cuboctahedra, edges with six equivalent IrMo6Ir6 cuboctahedra, edges with eighteen MoMo9Ir3 cuboctahedra, faces with six equivalent IrMo6Ir6 cuboctahedra, and faces with twelve equivalent MoMo9Ir3 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErB4(IrRh)2 by Materials Project

ErB4(IrRh)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Ir, six equivalent Rh, and twelve B atoms. There are two shorter (2.98 Å) and four longer (3.19 Å) Er–Ir bond lengths. There are two shorter (2.96 Å) and four longer (3.20 Å) Er–Rh bond lengths. There are a spread of Er–B bond distances ranging from 3.05–3.16 Å. Ir is bonded in a 5-coordinate geometry to three equivalent Er and five B atoms. There are four shorter (2.22 Å) and one longer (2.27 Å) Ir–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Er and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Er, three equivalent Ir, two equivalent Rh, and one B atom. The B–B bond length is 1.84 Å. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Er, two equivalent Ir, three equivalent Rh, and one B atom. The B–B bond length is 1.83 Å.

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DOE OSTI2020

Materials Data on NdSi3Ir by Materials Project

NdIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.38 Å) and one longer (3.40 Å) Nd–Ir bond lengths. There are a spread of Nd–Si bond distances ranging from 3.13–3.37 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Nd and five Si atoms. There are one shorter (2.38 Å) and four longer (2.39 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Nd, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Nd, two equivalent Ir, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir3Os by Materials Project

OsIr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Os is bonded to twelve equivalent Ir atoms to form OsIr12 cuboctahedra that share corners with twelve equivalent OsIr12 cuboctahedra, edges with twenty-four equivalent IrIr8Os4 cuboctahedra, faces with six equivalent OsIr12 cuboctahedra, and faces with twelve equivalent IrIr8Os4 cuboctahedra. All Os–Ir bond lengths are 2.74 Å. Ir is bonded to four equivalent Os and eight equivalent Ir atoms to form IrIr8Os4 cuboctahedra that share corners with twelve equivalent IrIr8Os4 cuboctahedra, edges with eight equivalent OsIr12 cuboctahedra, edges with sixteen equivalent IrIr8Os4 cuboctahedra, faces with four equivalent OsIr12 cuboctahedra, and faces with fourteen equivalent IrIr8Os4 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å.

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