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DOE OSTI2020

Materials Data on Pr4CdIr by Materials Project

Pr4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first 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. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Pr–Ir bond lengths are 2.92 Å. Both Pr–Cd bond lengths are 3.64 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Pr–Ir bond lengths are 3.61 Å. Both Pr–Cd bond lengths are 3.43 Å. Ir is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å.

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Materials Data on Tb4CdIr by Materials Project

Tb4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Tb–Ir bond lengths are 2.84 Å. All Tb–Cd bond lengths are 3.46 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Tb–Ir bond lengths are 2.83 Å. Both Tb–Cd bond lengths are 3.52 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Tb–Ir bond lengths are 3.50 Å. Both Tb–Cd bond lengths are 3.28 Å. Ir is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å.

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DOE OSTI2020

Materials Data on Ba3NdIr2O9 by Materials Project

Ba3NdIr2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.82–3.33 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 2.76–3.45 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are four shorter (2.30 Å) and two longer (2.32 Å) Nd–O bond lengths. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ir–O bond distances ranging from 1.98–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.50+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.50+ atom.

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Materials Data on VIr by Materials Project

IrV crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to one V and eight equivalent Ir atoms. The V–V bond length is 2.54 Å. There are four shorter (2.62 Å) and four longer (2.71 Å) V–Ir bond lengths. In the second V site, V is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All V–Ir bond lengths are 2.59 Å. In the third V site, V is bonded to four V and eight equivalent Ir atoms to form a mixture of distorted corner and face-sharing VV4Ir8 cuboctahedra. Both V–V bond lengths are 2.78 Å. All V–Ir bond lengths are 2.77 Å. Ir is bonded in a 8-coordinate geometry to eight V atoms.

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DOE OSTI2020

Materials Data on EuIn2(GeIr)4 by Materials Project

EuIn2(IrGe)4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Ir, four equivalent In, and eight equivalent Ge atoms. All Eu–Ir bond lengths are 3.51 Å. All Eu–In bond lengths are 3.51 Å. There are four shorter (3.25 Å) and four longer (3.58 Å) Eu–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to one Eu, two equivalent In, and four equivalent Ge atoms. Both Ir–In bond lengths are 2.79 Å. There are a spread of Ir–Ge bond distances ranging from 2.40–2.63 Å. In is bonded in a 10-coordinate geometry to two equivalent Eu, four equivalent Ir, and four equivalent Ge atoms. All In–Ge bond lengths are 3.09 Å. Ge is bonded in a 5-coordinate geometry to two equivalent Eu, four equivalent Ir, and two equivalent In atoms.

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DOE OSTI2020

Materials Data on Y4MgIr by Materials Project

MgY4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of corner and face-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Y bond distances ranging from 3.33–3.57 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Ir atoms. All Y–Y bond lengths are 3.53 Å. All Y–Ir bond lengths are 2.85 Å. In the second Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Ir atoms. All Y–Y bond lengths are 3.66 Å. Both Y–Ir bond lengths are 2.83 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Ir atoms. All Y–Y bond lengths are 3.64 Å. Both Y–Ir bond lengths are 3.53 Å. Ir is bonded in a 6-coordinate geometry to nine Y atoms.

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DOE OSTI2020

Materials Data on Er7(TeIr)2 by Materials Project

Er7(IrTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Ir and three Te atoms. Both Er–Ir bond lengths are 2.83 Å. There are one shorter (3.11 Å) and two longer (3.19 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ir and one Te atom. There are two shorter (2.84 Å) and one longer (3.09 Å) Er–Ir bond lengths. The Er–Te bond length is 3.17 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. Both Er–Ir bond lengths are 2.85 Å. Both Er–Te bond lengths are 3.17 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.17 Å) and one longer (3.19 Å) Er–Te bond lengths. Ir is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.

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Materials Data on Nb12IrAu3 by Materials Project

Nb12IrAu3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent Ir, and two equivalent Au atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Nb–Nb bond lengths. Both Nb–Ir bond lengths are 2.91 Å. Both Nb–Au bond lengths are 2.94 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Au atoms. The Nb–Nb bond length is 2.64 Å. All Nb–Au bond lengths are 2.93 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Au atoms. There are one shorter (2.60 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are two shorter (2.93 Å) and two longer (2.94 Å) Nb–Au bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ir, and two equivalent Au atoms. There are one shorter (2.56 Å) and one longer (2.66 Å) Nb–Nb bond lengths. Both Nb–Ir bond lengths are 2.92 Å. Both Nb–Au bond lengths are 2.93 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, one Ir, and three Au atoms. There are one shorter (2.58 Å) and one longer (2.66 Å) Nb–Nb bond lengths. The Nb–Ir bond length is 2.90 Å. There are two shorter (2.93 Å) and one longer (2.95 Å) Nb–Au bond lengths. Ir is bonded to twelve Nb atoms to form IrNb12 cuboctahedra that share edges with two equivalent AuNb12 cuboctahedra, edges with four equivalent IrNb12 cuboctahedra, and faces with eight equivalent AuNb12 cuboctahedra. There are two inequivalent Au sites. In the first Au site, Au is bonded to twelve Nb atoms to form AuNb12 cuboctahedra that share edges with six equivalent AuNb12 cuboctahedra, faces with four equivalent IrNb12 cuboctahedra, and faces with four equivalent AuNb12 cuboctahedra. In the second Au site, Au is bonded to twelve Nb atoms to form AuNb12 cuboctahedra that share edges with two equivalent IrNb12 cuboctahedra, edges with four equivalent AuNb12 cuboctahedra, and faces with eight equivalent AuNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4CdIr by Materials Project

Er4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Er–Ir bond lengths are 2.80 Å. All Er–Cd bond lengths are 3.41 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Er–Ir bond lengths are 2.79 Å. Both Er–Cd bond lengths are 3.47 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Er–Ir bond lengths are 3.45 Å. Both Er–Cd bond lengths are 3.23 Å. Ir is bonded in a 6-coordinate geometry to nine Er atoms. Cd is bonded to nine Er and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdEr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å.

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Materials Data on Er6IrI10 by Materials Project

Er6IrI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to one Ir and five I atoms to form a mixture of distorted edge and corner-sharing ErIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Er–Ir bond length is 2.67 Å. There are a spread of Er–I bond distances ranging from 3.02–3.32 Å. In the second Er site, Er is bonded to one Ir and five I atoms to form a mixture of distorted edge and corner-sharing ErIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Er–Ir bond length is 2.72 Å. There are a spread of Er–I bond distances ranging from 3.00–3.31 Å. In the third Er site, Er is bonded to one Ir and five I atoms to form a mixture of distorted edge and corner-sharing ErIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Er–Ir bond length is 2.67 Å. There are a spread of Er–I bond distances ranging from 3.09–3.31 Å. Ir is bonded in an octahedral geometry to six Er atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Er atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Er atoms. In the fourth I site, I is bonded in a distorted L-shaped geometry to two Er atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Er atoms.

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DOE OSTI2020

Materials Data on Sm4MgIr by Materials Project

MgSm4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.63 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ir atoms. All Sm–Sm bond lengths are 3.60 Å. All Sm–Ir bond lengths are 2.89 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Ir atoms. All Sm–Sm bond lengths are 3.72 Å. Both Sm–Ir bond lengths are 2.88 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Ir atoms. All Sm–Sm bond lengths are 3.70 Å. Both Sm–Ir bond lengths are 3.59 Å. Ir is bonded in a 6-coordinate geometry to nine Sm atoms.

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DOE OSTI2020

Materials Data on Sm5Ir2 by Materials Project

Sm5Ir2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Sm–Ir bond distances ranging from 2.82–3.54 Å. In the second Sm site, Sm is bonded to four equivalent Ir atoms to form distorted edge-sharing SmIr4 tetrahedra. There are two shorter (2.95 Å) and two longer (2.99 Å) Sm–Ir bond lengths. In the third Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Sm–Ir bond distances ranging from 2.88–3.17 Å. Ir is bonded in a 7-coordinate geometry to eight Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5Ir2 by Materials Project

Nd5Ir2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Nd–Ir bond distances ranging from 2.86–3.61 Å. In the second Nd site, Nd is bonded to four equivalent Ir atoms to form distorted edge-sharing NdIr4 tetrahedra. There are two shorter (2.99 Å) and two longer (3.03 Å) Nd–Ir bond lengths. In the third Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Nd–Ir bond distances ranging from 2.91–3.23 Å. Ir is bonded in a 7-coordinate geometry to eight Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4CdIr by Materials Project

Ce4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Ce–Ir bond lengths are 2.89 Å. All Ce–Cd bond lengths are 3.47 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Ce–Ir bond lengths are 2.84 Å. Both Ce–Cd bond lengths are 3.49 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Ce–Ir bond lengths are 3.52 Å. Both Ce–Cd bond lengths are 3.34 Å. Ir is bonded in a 6-coordinate geometry to nine Ce atoms. Cd is bonded to nine Ce and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdCe9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.09 Å.

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Materials Data on Gd4InIr by Materials Project

Gd4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Gd–Ir bond lengths are 3.51 Å. Both Gd–In bond lengths are 3.29 Å. In the second Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Gd–Ir bond lengths are 2.84 Å. Both Gd–In bond lengths are 3.53 Å. In the third Gd site, Gd is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Gd–Ir bond lengths are 2.88 Å. All Gd–In bond lengths are 3.51 Å. Ir is bonded in a 6-coordinate geometry to nine Gd atoms. In is bonded to nine Gd and three equivalent In atoms to form a mixture of distorted face and corner-sharing InGd9In3 cuboctahedra. All In–In bond lengths are 3.22 Å.

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Materials Data on Ga9Ir2 by Materials Project

Ir2Ga9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.47–2.69 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted linear geometry to two equivalent Ir atoms. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ir atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ir atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ir atoms. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4CdIr by Materials Project

Dy4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Dy–Ir bond lengths are 2.83 Å. All Dy–Cd bond lengths are 3.44 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Dy–Ir bond lengths are 2.82 Å. Both Dy–Cd bond lengths are 3.50 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Dy–Ir bond lengths are 3.49 Å. Both Dy–Cd bond lengths are 3.27 Å. Ir is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSiBIr3 by Materials Project

CeIr3BSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Ir, three equivalent B, and three equivalent Si atoms. All Ce–Ir bond lengths are 3.27 Å. All Ce–B bond lengths are 3.20 Å. All Ce–Si bond lengths are 3.20 Å. Ir is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce, two equivalent B, and two equivalent Si atoms. Both Ir–B bond lengths are 2.32 Å. Both Ir–Si bond lengths are 2.41 Å. B is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ir atoms. Si is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Ir atoms.

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