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DOE OSTI2020

Materials Data on ReIr3 by Materials Project

ReIr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve equivalent Ir atoms to form ReIr12 cuboctahedra that share corners with six equivalent ReIr12 cuboctahedra, corners with twelve equivalent IrRe4Ir8 cuboctahedra, edges with eighteen equivalent IrRe4Ir8 cuboctahedra, faces with eight equivalent ReIr12 cuboctahedra, and faces with twelve equivalent IrRe4Ir8 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.77 Å) Re–Ir bond lengths. Ir is bonded to four equivalent Re and eight equivalent Ir atoms to form distorted IrRe4Ir8 cuboctahedra that share corners with four equivalent ReIr12 cuboctahedra, corners with fourteen equivalent IrRe4Ir8 cuboctahedra, edges with six equivalent ReIr12 cuboctahedra, edges with twelve equivalent IrRe4Ir8 cuboctahedra, faces with four equivalent ReIr12 cuboctahedra, and faces with sixteen equivalent IrRe4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.78 Å.

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DOE OSTI2020

Materials Data on NdIr2 by Materials Project

NdIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Nd–Ir bond lengths are 3.19 Å. Ir is bonded to six equivalent Nd and six equivalent Ir atoms to form a mixture of edge, face, and corner-sharing IrNd6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.72 Å.

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Materials Data on HoIr2 by Materials Project

HoIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Ho–Ir bond lengths are 3.14 Å. Ir is bonded to six equivalent Ho and six equivalent Ir atoms to form a mixture of corner, edge, and face-sharing IrHo6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.68 Å.

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DOE OSTI2020

Materials Data on PrIr2 by Materials Project

PrIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Pr–Ir bond lengths are 3.20 Å. Ir is bonded to six equivalent Pr and six equivalent Ir atoms to form a mixture of face, edge, and corner-sharing IrPr6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å.

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Materials Data on IrRu by Materials Project

RuIr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ru is bonded to six equivalent Ru and six equivalent Ir atoms to form RuIr6Ru6 cuboctahedra that share corners with eighteen equivalent RuIr6Ru6 cuboctahedra, edges with six equivalent RuIr6Ru6 cuboctahedra, edges with twelve equivalent IrIr6Ru6 cuboctahedra, faces with eight equivalent RuIr6Ru6 cuboctahedra, and faces with twelve equivalent IrIr6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.75 Å. All Ru–Ir bond lengths are 2.70 Å. Ir is bonded to six equivalent Ru and six equivalent Ir atoms to form IrIr6Ru6 cuboctahedra that share corners with eighteen equivalent IrIr6Ru6 cuboctahedra, edges with six equivalent IrIr6Ru6 cuboctahedra, edges with twelve equivalent RuIr6Ru6 cuboctahedra, faces with eight equivalent IrIr6Ru6 cuboctahedra, and faces with twelve equivalent RuIr6Ru6 cuboctahedra. All Ir–Ir bond lengths are 2.75 Å.

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DOE OSTI2020

Materials Data on CsIr by Materials Project

CsIr is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded to four equivalent Cs and eight equivalent Ir atoms to form CsCs4Ir8 cuboctahedra that share corners with twelve equivalent CsCs4Ir8 cuboctahedra, edges with eight equivalent CsCs4Ir8 cuboctahedra, edges with sixteen equivalent IrCs8Ir4 cuboctahedra, faces with eight equivalent IrCs8Ir4 cuboctahedra, and faces with ten equivalent CsCs4Ir8 cuboctahedra. All Cs–Cs bond lengths are 3.18 Å. All Cs–Ir bond lengths are 3.60 Å. Ir is bonded to eight equivalent Cs and four equivalent Ir atoms to form IrCs8Ir4 cuboctahedra that share corners with twelve equivalent IrCs8Ir4 cuboctahedra, edges with eight equivalent IrCs8Ir4 cuboctahedra, edges with sixteen equivalent CsCs4Ir8 cuboctahedra, faces with eight equivalent CsCs4Ir8 cuboctahedra, and faces with ten equivalent IrCs8Ir4 cuboctahedra. All Ir–Ir bond lengths are 3.18 Å.

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DOE OSTI2020

Materials Data on EuIr2 by Materials Project

EuIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Eu–Ir bond lengths are 3.18 Å. Ir is bonded to six equivalent Eu and six equivalent Ir atoms to form a mixture of face, edge, and corner-sharing IrEu6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å.

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Materials Data on IrO3 by Materials Project

IrO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ir is bonded to six O atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ir–O bond distances ranging from 1.88–1.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySi3Ir by Materials Project

DyIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Dy 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 (3.38 Å) Dy–Ir bond lengths. There are a spread of Dy–Si bond distances ranging from 3.06–3.39 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Dy and five Si atoms. There are one shorter (2.34 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 Dy, 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 Dy, two equivalent Ir, and two equivalent Si atoms.

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DOE OSTI2020

Materials Data on MoIr by Materials Project

IrMo is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ir atoms to form MoMo6Ir6 cuboctahedra that share corners with eighteen equivalent MoMo6Ir6 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with twelve equivalent IrMo6Ir6 cuboctahedra, faces with eight equivalent MoMo6Ir6 cuboctahedra, and faces with twelve equivalent IrMo6Ir6 cuboctahedra. All Mo–Mo bond lengths are 2.79 Å. All Mo–Ir bond lengths are 2.76 Å. Ir is bonded to six equivalent Mo and six equivalent Ir atoms to form IrMo6Ir6 cuboctahedra that share corners with eighteen equivalent IrMo6Ir6 cuboctahedra, edges with six equivalent IrMo6Ir6 cuboctahedra, edges with twelve equivalent MoMo6Ir6 cuboctahedra, faces with eight equivalent IrMo6Ir6 cuboctahedra, and faces with twelve equivalent MoMo6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.79 Å.

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Materials Data on Fe3Si4Ir by Materials Project

Fe3IrSi4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Fe is bonded in a 9-coordinate geometry to two equivalent Ir and seven Si atoms. There are one shorter (2.79 Å) and one longer (2.80 Å) Fe–Ir bond lengths. There are a spread of Fe–Si bond distances ranging from 2.29–2.60 Å. Ir is bonded in a 4-coordinate geometry to six equivalent Fe and seven Si atoms. There are four shorter (2.40 Å) and three longer (2.59 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six equivalent Fe and one Ir atom. In the second Si site, Si is bonded in a 7-coordinate geometry to five equivalent Fe and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGe3Ir by Materials Project

BaIrGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Ge atoms. There are one shorter (3.61 Å) and four longer (3.62 Å) Ba–Ir bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.38–3.48 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Ba and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.53 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Ba, one Ir, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.84 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Ir, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr(IrO3)3 by Materials Project

Ba2Sr(IrO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with two BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.89–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.10 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.89–3.01 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (2.92 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight IrO6 octahedra. There are six shorter (2.89 Å) and six longer (2.98 Å) Sr–O bond lengths. There are six inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, a faceface with one SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, a faceface with one SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ir–O bond lengths. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with three equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Sr2+, and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Ir4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Sr2+, and two Ir4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ir4+ atoms.

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DOE OSTI2020

Materials Data on SrGe3Ir by Materials Project

SrIrGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Ge atoms. There are four shorter (3.55 Å) and one longer (3.58 Å) Sr–Ir bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.32–3.43 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Sr and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.50 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 Sr, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.79 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Sr, one Ir, and four equivalent Ge atoms.

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Materials Data on CaSi3Ir by Materials Project

CaIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four equivalent Ir and twelve Si atoms. All Ca–Ir bond lengths are 3.31 Å. There are a spread of Ca–Si bond distances ranging from 3.11–3.33 Å. Ir is bonded in a 5-coordinate geometry to four equivalent Ca 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 1-coordinate geometry to four equivalent Ca, 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 Ca, two equivalent Ir, and two equivalent Si atoms.

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DOE OSTI2020

Materials Data on YSi3Ir by Materials Project

YIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Y 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 (3.40 Å) Y–Ir bond lengths. There are a spread of Y–Si bond distances ranging from 3.08–3.35 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Y 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 Y, 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 Y, two equivalent Ir, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReIr by Materials Project

ReIr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Ir atoms to form distorted ReRe6Ir6 cuboctahedra that share corners with eighteen equivalent ReRe6Ir6 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with twelve equivalent IrRe6Ir6 cuboctahedra, faces with eight equivalent ReRe6Ir6 cuboctahedra, and faces with twelve equivalent IrRe6Ir6 cuboctahedra. All Re–Re bond lengths are 2.78 Å. All Re–Ir bond lengths are 2.73 Å. Ir is bonded to six equivalent Re and six equivalent Ir atoms to form distorted IrRe6Ir6 cuboctahedra that share corners with eighteen equivalent IrRe6Ir6 cuboctahedra, edges with six equivalent IrRe6Ir6 cuboctahedra, edges with twelve equivalent ReRe6Ir6 cuboctahedra, faces with eight equivalent IrRe6Ir6 cuboctahedra, and faces with twelve equivalent ReRe6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
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Materials Data on EuIn4Ir by Materials Project

EuIrIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 5-coordinate geometry to two equivalent Ir and thirteen In atoms. Both Eu–Ir bond lengths are 3.47 Å. There are a spread of Eu–In bond distances ranging from 3.33–3.84 Å. Ir is bonded in a 7-coordinate geometry to two equivalent Eu and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.69–2.82 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Eu, three equivalent Ir, and one In atom. The In–In bond length is 3.20 Å. In the second In site, In is bonded in a 1-coordinate geometry to three equivalent Eu, one Ir, and four equivalent In atoms. All In–In bond lengths are 3.16 Å. In the third In site, In is bonded in a distorted q6 geometry to four equivalent Eu and six In atoms.

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