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DOE OSTI2020

Materials Data on Ga5Ir3 by Materials Project

Ir3Ga5 crystallizes in the tetragonal P-4n2 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 eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.46–2.96 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.50–2.76 Å. In the third Ir site, Ir is bonded in a 6-coordinate geometry to six Ga atoms. There are four shorter (2.46 Å) and two longer (2.74 Å) Ir–Ga bond lengths. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.57 Å) and four longer (2.64 Å) Ir–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four Ir atoms. In the second Ga site, Ga is bonded in a 2-coordinate geometry to five Ir atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaIr3 by Materials Project

Ir3La crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of La–Ir bond distances ranging from 3.15–3.41 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are six shorter (3.14 Å) and twelve longer (3.45 Å) La–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to five La and seven Ir atoms to form a mixture of corner, edge, and face-sharing IrLa5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.62–2.77 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ir atoms. In the third Ir site, Ir is bonded to six equivalent La and six equivalent Ir atoms to form IrLa6Ir6 cuboctahedra that share corners with twelve equivalent IrLa5Ir7 cuboctahedra, edges with six equivalent IrLa6Ir6 cuboctahedra, and faces with eighteen equivalent IrLa5Ir7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Zn(IrO4)3 by Materials Project

Sr4Zn(IrO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.81 Å. There are three inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ir–O bond distances ranging from 2.04–2.07 Å. In the second Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ir–O bond distances ranging from 1.95–2.06 Å. In the third Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent IrO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are four shorter (1.97 Å) and two longer (2.03 Å) Ir–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are four shorter (2.09 Å) and two longer (2.10 Å) Zn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ir+4.67+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir+4.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ir+4.67+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ir+4.67+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdIr3 by Materials Project

NdIr3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.39 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are six shorter (3.11 Å) and twelve longer (3.44 Å) Nd–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to five Nd and seven Ir atoms to form a mixture of edge, face, and corner-sharing IrNd5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.76 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ir atoms. In the third Ir site, Ir is bonded to six equivalent Nd and six equivalent Ir atoms to form IrNd6Ir6 cuboctahedra that share corners with twelve equivalent IrNd5Ir7 cuboctahedra, edges with six equivalent IrNd6Ir6 cuboctahedra, and faces with eighteen equivalent IrNd5Ir7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YIr3 by Materials Project

Ir3Y crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Y–Ir bond distances ranging from 3.06–3.31 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.43 Å) Y–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to five Y and seven Ir atoms to form a mixture of distorted corner, edge, and face-sharing IrY5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.70 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Ir atoms. In the third Ir site, Ir is bonded to six equivalent Y and six equivalent Ir atoms to form IrY6Ir6 cuboctahedra that share corners with twelve equivalent IrY5Ir7 cuboctahedra, edges with six equivalent IrY6Ir6 cuboctahedra, and faces with eighteen equivalent IrY5Ir7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Co(IrO4)3 by Materials Project

Sr4Co(IrO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.82 Å. There are three inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. In the second Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are two shorter (1.95 Å) and four longer (2.05 Å) Ir–O bond lengths. In the third Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent IrO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ir–O bond distances ranging from 1.97–2.03 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.06 Å) and four longer (2.08 Å) Co–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ir+4.67+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir+4.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ir+4.67+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ir+4.67+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc25InIr7 by Materials Project

Sc25Ir7In crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.71 Å. In the second Sc site, Sc is bonded in a distorted linear geometry to two Ir atoms. There are one shorter (2.76 Å) and one longer (2.98 Å) Sc–Ir bond lengths. In the third Sc site, Sc is bonded to four Ir atoms to form a mixture of distorted edge and corner-sharing ScIr4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.94 Å) Sc–Ir bond lengths. In the fourth Sc site, Sc is bonded in a 1-coordinate geometry to three equivalent Ir and one In atom. There are a spread of Sc–Ir bond distances ranging from 2.69–3.21 Å. The Sc–In bond length is 3.25 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to ten Sc atoms. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the third Ir site, Ir is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2Ir3 by Materials Project

Ir3Si2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to six equivalent Ir and five Si atoms. All Ir–Ir bond lengths are 2.75 Å. There are three shorter (2.33 Å) and two longer (2.72 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 11-coordinate geometry to five Ir and six Si atoms. There are one shorter (2.54 Å) and one longer (2.91 Å) Ir–Ir bond lengths. There are three shorter (2.65 Å) and three longer (2.75 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to nine Ir atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B20Ir4W5 by Materials Project

W5Ir4B20 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one W5Ir4B20 sheet oriented in the (0, 0, 1) direction. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are a spread of W–B bond distances ranging from 2.13–2.39 Å. In the second W2+ site, W2+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are two shorter (2.23 Å) and six longer (2.30 Å) W–B bond lengths. In the third W2+ site, W2+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are two shorter (2.22 Å) and six longer (2.30 Å) W–B bond lengths. There are two inequivalent Ir+3.50+ sites. In the first Ir+3.50+ site, Ir+3.50+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are a spread of Ir–B bond distances ranging from 2.20–2.32 Å. In the second Ir+3.50+ site, Ir+3.50+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are a spread of Ir–B bond distances ranging from 2.20–2.30 Å. There are ten inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to three equivalent W2+, one Ir+3.50+, and three equivalent B+1.20- atoms. All B–B bond lengths are 1.83 Å. In the second B+1.20- site, B+1.20- is bonded in a 6-coordinate geometry to three equivalent W2+ and three equivalent B+1.20- atoms. All B–B bond lengths are 1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to three equivalent W2+, one Ir+3.50+, and three equivalent B+1.20- atoms. All B–B bond lengths are 1.84 Å. In the fourth B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to three equivalent W2+, one Ir+3.50+, and three equivalent B+1.20- atoms. All B–B bond lengths are 1.84 Å. In the fifth B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to three equivalent W2+, one Ir+3.50+, and three equivalent B+1.20- atoms. All B–B bond lengths are 1.84 Å. In the sixth B+1.20- site, B+1.20- is bonded to one W2+ and three equivalent B+1.20- atoms to form distorted corner-sharing BB3W tetrahedra. In the seventh B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to one W2+, three equivalent Ir+3.50+, and three equivalent B+1.20- atoms. In the eighth B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to one W2+, three equivalent Ir+3.50+, and three equivalent B+1.20- atoms. In the ninth B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to one W2+, three equivalent Ir+3.50+, and three equivalent B+1.20- atoms. In the tenth B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to one W2+, three equivalent Ir+3.50+, and three equivalent B+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd41Ir8 by Materials Project

Ir8Cd41 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Ir–Cd bond distances ranging from 2.73–3.17 Å. In the second Ir site, Ir is bonded in a distorted q6 geometry to ten Cd atoms. There are a spread of Ir–Cd bond distances ranging from 2.76–2.95 Å. There are nine inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to two equivalent Ir and six equivalent Cd atoms. All Cd–Cd bond lengths are 3.07 Å. In the second Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. There are six shorter (3.17 Å) and six longer (3.18 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ir atoms. In the fourth Cd site, Cd is bonded in a distorted bent 150 degrees geometry to two Ir and one Cd atom. In the fifth Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ir atoms. In the sixth Cd site, Cd is bonded in a distorted linear geometry to two Ir and one Cd atom. In the seventh Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ir atoms. In the eighth Cd site, Cd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and one Cd atom. In the ninth Cd site, Cd is bonded in a distorted linear geometry to two Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Iridium Incorporation into MnO 2 for an Enhanced Electrocatalytic Oxygen Evolution Reaction

Here, we have investigated the structure and activity of electrocatalysts for the oxygen evolution reaction (OER) that had low loadings of Ir incorporated into the 2D layered MnO 2 , (birnessite, nominally δ-MnO 2 ) and the 3D MnO 2 (pyrolusite, β-MnO 2 ). The Ir-incorporated β-MnO 2 (Ir/β-MnO 2 ) electrocatalysts were prepared for the first time via a thermally induced phase transition of δ-MnO 2 containing 16-22 wt% Ir. This phase transition of δ-MnO 2 to β-MnO 2 was facilitated by the presence of Ir in the structure, as both Ir in IrO 2 and Mn in β-MnO 2 could adopt a thermodynamically favored rutile structure. Extended X-ray absorption fine structure (EXAFS) of Ir/β-MnO 2 showed that the catalyst consisted of Ir substituted into the crystalline β-MnO 2 lattice. 22 wt% Ir/β-MnO 2 (60 μg Ir cm $\ ^{-2}_{geo}$) exhibited an OER overpotential (η) of 337 mV, lower than the η for commercial IrO 2 . This η was constant for 6 h, at 10 mA cm $\ ^{-2}_{geo}$ in 0.5 M H 2 SO 4 . EXAFS, high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and X-ray absorption near edge structure (XANES) showed that 22 wt% Ir/β-MnO 2 had a strained structure containing ~41% Mn 3+ , an OER active species, along with a modified Ir bond covalency consisting of both Ir-O-Ir and Ir-O-Mn.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on PrPIr by Materials Project

PrIrP is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Pr is bonded to six Ir and six equivalent P atoms to form a mixture of edge and face-sharing PrP6Ir6 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.19 Å) Pr–Ir bond lengths. There are four shorter (3.14 Å) and two longer (3.21 Å) Pr–P bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent P atoms. There are two shorter (2.38 Å) and one longer (2.39 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent P atoms. There are two shorter (2.38 Å) and one longer (2.39 Å) Ir–P bond lengths. In the third Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent P atoms. There are two shorter (3.10 Å) and four longer (3.19 Å) Ir–Pr bond lengths. There are two shorter (2.38 Å) and one longer (2.39 Å) Ir–P bond lengths. P is bonded in a 9-coordinate geometry to six equivalent Pr and three Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si4Ir3 by Materials Project

Ir3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ir–Si bond distances ranging from 2.33–2.69 Å. In the second Ir site, Ir is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ir–Si bond distances ranging from 2.35–2.51 Å. In the third Ir site, Ir is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ir–Si bond distances ranging from 2.42–2.70 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four Ir atoms to form a mixture of distorted edge and corner-sharing SiIr4 tetrahedra. In the second Si site, Si is bonded in a 6-coordinate geometry to six Ir atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to six Ir atoms. In the fourth Si site, Si is bonded in a 4-coordinate geometry to four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg10B16Ir19 by Materials Project

Mg10Ir19B16 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.56 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Ir and three equivalent B atoms. All Mg–Ir bond lengths are 2.83 Å. All Mg–B bond lengths are 2.69 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a tetrahedral geometry to four equivalent B atoms. All Ir–B bond lengths are 2.06 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to one Mg and four B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.18 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. All Ir–B bond lengths are 2.18 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two Mg and five Ir atoms. In the second B site, B is bonded in a 4-coordinate geometry to four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSiIr by Materials Project

ThIrSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Th is bonded to six Ir and six equivalent Si atoms to form a mixture of edge and face-sharing ThSi6Ir6 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.24 Å) Th–Ir bond lengths. There are four shorter (3.17 Å) and two longer (3.26 Å) Th–Si bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (3.11 Å) and four longer (3.24 Å) Ir–Th bond lengths. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. In the third Ir site, Ir is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Th and three Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiIr2 by Materials Project

Ir2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ir and five equivalent Si atoms to form a mixture of distorted corner and face-sharing IrSi5Ir6 trigonal bipyramids. All Ir–Ir bond lengths are 2.79 Å. There are three shorter (2.42 Å) and two longer (2.75 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Ir and six equivalent Si atoms. Both Ir–Ir bond lengths are 2.75 Å. All Ir–Si bond lengths are 2.79 Å. Si is bonded in a 11-coordinate geometry to eleven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Si5Ir9 by Materials Project

Y4Ir9Si5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Ir atoms. The Y–Y bond length is 3.32 Å. There are three shorter (3.07 Å) and six longer (3.10 Å) Y–Ir bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to two Y, twelve Ir, and six Si atoms. The Y–Y bond length is 3.46 Å. There are six shorter (3.27 Å) and six longer (3.40 Å) Y–Ir bond lengths. All Y–Si bond lengths are 3.21 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to five Y and three Si atoms. There are two shorter (2.42 Å) and one longer (2.56 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Y and four Si atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Ir–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Ir atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Ir atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe9B4Ir3 by Materials Project

Fe9Ir3B4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.07–2.44 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.42 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.36 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.37 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.14–2.58 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Ir–B bond distances ranging from 2.14–2.59 Å. In the second Ir site, Ir is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.55 Å. In the third Ir site, Ir is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Ir–B bond distances ranging from 2.14–2.57 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to seven Fe and two equivalent Ir atoms. In the second B site, B is bonded in a 9-coordinate geometry to eight Fe and one Ir atom. In the third B site, B is bonded in a 9-coordinate geometry to six Fe and three Ir atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to six Fe and three Ir atoms.

36 MATERIALS SCIENCE↗