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DOE OSTI2020

Materials Data on CeInIr by Materials Project

CeIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.12 Å) Ce–Ir bond lengths. There are two shorter (3.24 Å) and four longer (3.38 Å) Ce–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent In atoms. All Ir–In bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent In atoms. All Ir–In bond lengths are 2.88 Å. In is bonded in a 10-coordinate geometry to six equivalent Ce and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn7Ir5 by Materials Project

Ir5Sn7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.72–2.88 Å. In the second Ir site, Ir is bonded in a square pyramidal geometry to five Sn atoms. All Ir–Sn bond lengths are 2.63 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Ir atoms. In the second Sn site, Sn is bonded to four equivalent Ir atoms to form distorted edge-sharing SnIr4 tetrahedra. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSnIr by Materials Project

CeIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.05 Å) and one longer (3.10 Å) Ce–Ir bond lengths. There are two shorter (3.23 Å) and four longer (3.39 Å) Ce–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.79 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ce and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSnIr by Materials Project

IrZrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are one shorter (2.91 Å) and four longer (2.94 Å) Zr–Ir bond lengths. There are two shorter (3.12 Å) and four longer (3.19 Å) Zr–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.72 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.74 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmInIr by Materials Project

SmIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.06 Å) and one longer (3.09 Å) Sm–Ir bond lengths. There are two shorter (3.27 Å) and four longer (3.38 Å) Sm–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent In atoms. All Ir–In bond lengths are 2.79 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent In atoms. All Ir–In bond lengths are 2.88 Å. In is bonded in a 10-coordinate geometry to six equivalent Sm and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(PIr)2 by Materials Project

Eu(IrP)2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Eu is bonded in a 11-coordinate geometry to five Ir and six equivalent P atoms. There are a spread of Eu–Ir bond distances ranging from 3.18–3.35 Å. There are a spread of Eu–P bond distances ranging from 3.06–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Eu and four equivalent P atoms. There are two shorter (2.35 Å) and two longer (2.40 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Eu and four equivalent P atoms. There are two shorter (2.27 Å) and two longer (2.33 Å) Ir–P bond lengths. P is bonded to three equivalent Eu and four Ir atoms to form a mixture of distorted face, edge, and corner-sharing PEu3Ir4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbInIr by Materials Project

TbIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.03 Å) and one longer (3.06 Å) Tb–Ir bond lengths. There are two shorter (3.23 Å) and four longer (3.34 Å) Tb–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent In atoms. All Ir–In bond lengths are 2.78 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent In atoms. All Ir–In bond lengths are 2.84 Å. In is bonded in a 10-coordinate geometry to six equivalent Tb and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyInIr by Materials Project

DyIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.03 Å) and one longer (3.05 Å) Dy–Ir bond lengths. There are two shorter (3.22 Å) and four longer (3.33 Å) Dy–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent In atoms. All Ir–In bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent In atoms. All Ir–In bond lengths are 2.84 Å. In is bonded in a 10-coordinate geometry to six equivalent Dy and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3YIr2O9 by Materials Project

Ba3YIr2O9 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with five IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ba–O bond distances ranging from 2.85–3.37 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one YO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.17 Å) and three longer (2.30 Å) Y–O bond lengths. 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 three equivalent YO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (1.97 Å) and three longer (2.04 Å) Ir–O bond lengths. In the second Ir+4.50+ site, Ir+4.50+ 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 seven BaO12 cuboctahedra, and a faceface with one YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.06 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ir+4.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir+4.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Y3+, and one Ir+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Si5Ir3 by Materials Project

Lu2Ir3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 1-coordinate geometry to ten Si4- atoms. There are a spread of Lu–Si bond distances ranging from 2.93–3.27 Å. There are two inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.44 Å) and two longer (2.56 Å) Ir–Si bond lengths. In the second Ir+4.67+ site, Ir+4.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.32–2.44 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 3-coordinate geometry to four equivalent Lu3+, three Ir+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three Ir+4.67+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Lu3+ and four equivalent Ir+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSnIr by Materials Project

IrZrSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are a spread of Zr–Ir bond distances ranging from 2.87–3.03 Å. There are a spread of Zr–Sn bond distances ranging from 3.09–3.26 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.73 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSnIr by Materials Project

LaIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.11 Å) and one longer (3.12 Å) La–Ir bond lengths. There are two shorter (3.33 Å) and four longer (3.45 Å) La–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.83 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.89 Å. Sn is bonded in a 12-coordinate geometry to six equivalent La and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSnIr by Materials Project

PrIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are one shorter (3.08 Å) and four longer (3.10 Å) Pr–Ir bond lengths. There are two shorter (3.31 Å) and four longer (3.42 Å) Pr–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.83 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.87 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Pr and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSnIr by Materials Project

TbIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.02 Å) and one longer (3.05 Å) Tb–Ir bond lengths. There are two shorter (3.20 Å) and four longer (3.33 Å) Tb–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.82 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tb and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ge6Ir7 by Materials Project

Dy4Ir7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to six equivalent Ir and six equivalent Ge atoms to form DyGe6Ir6 cuboctahedra that share corners with twelve equivalent DyGe6Ir6 cuboctahedra, faces with six equivalent DyGe6Ir6 cuboctahedra, and faces with two equivalent IrGe6 octahedra. All Dy–Ir bond lengths are 2.97 Å. All Dy–Ge bond lengths are 3.03 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ge atoms to form IrGe6 octahedra that share faces with eight equivalent DyGe6Ir6 cuboctahedra. All Ir–Ge bond lengths are 2.67 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Dy and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.60 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Dy and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UAlIr by Materials Project

UIrAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 5-coordinate geometry to five Ir atoms. There are one shorter (2.91 Å) and four longer (2.92 Å) U–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Al atoms. All Ir–Al bond lengths are 2.63 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Al atoms. All Ir–Al bond lengths are 2.70 Å. Al is bonded to four Ir atoms to form a mixture of distorted edge and corner-sharing AlIr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSnIr by Materials Project

HfIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are one shorter (2.91 Å) and four longer (2.92 Å) Hf–Ir bond lengths. There are two shorter (3.10 Å) and four longer (3.17 Å) Hf–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.70 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.73 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Hf and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4Ge6Ir7 by Materials Project

Tm4Ir7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tm is bonded to six equivalent Ir and six equivalent Ge atoms to form TmGe6Ir6 cuboctahedra that share corners with twelve equivalent TmGe6Ir6 cuboctahedra, faces with six equivalent TmGe6Ir6 cuboctahedra, and faces with two equivalent IrGe6 octahedra. All Tm–Ir bond lengths are 2.96 Å. All Tm–Ge bond lengths are 3.01 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ge atoms to form IrGe6 octahedra that share faces with eight equivalent TmGe6Ir6 cuboctahedra. All Ir–Ge bond lengths are 2.65 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Tm and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.59 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tm and five Ir atoms.

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