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DOE OSTI2020

Materials Data on Tb(GeIr)2 by Materials Project

Tb(IrGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.20 Å) and four longer (3.36 Å) Tb–Ir bond lengths. There are four shorter (3.24 Å) and four longer (3.26 Å) Tb–Ge bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.50 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Tb 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 4-coordinate geometry to four equivalent Tb and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb and five Ir atoms.

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Materials Data on Yb5(Ge5Ir2)2 by Materials Project

Yb5Ir4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Yb–Ir bond lengths are 3.23 Å. There are eight shorter (2.98 Å) and four longer (3.31 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded to four equivalent Ir and eight Ge atoms to form distorted face-sharing YbGe8Ir4 cuboctahedra. All Yb–Ir bond lengths are 3.14 Å. There are a spread of Yb–Ge bond distances ranging from 2.92–3.11 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Ir and ten Ge atoms. All Yb–Ir bond lengths are 3.33 Å. There are a spread of Yb–Ge bond distances ranging from 3.27–3.41 Å. Ir is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Yb, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Yb, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.85 Å.

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Materials Data on Sc6Ga16Ir7 by Materials Project

Sc6Ir7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ir and eight Ga atoms. All Sc–Ir bond lengths are 3.16 Å. There are four shorter (2.87 Å) and four longer (2.99 Å) Sc–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted face and corner-sharing IrSc4Ga8 cuboctahedra. There are four shorter (2.56 Å) and four longer (2.73 Å) Ir–Ga bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ir–Ga bond lengths are 2.64 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Sc and three equivalent Ir atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Sc and four Ir atoms.

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Materials Data on Er5(Ge5Ir2)2 by Materials Project

Er5Ir4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Er–Ir bond lengths are 3.22 Å. There are eight shorter (2.97 Å) and four longer (3.36 Å) Er–Ge bond lengths. In the second Er site, Er is bonded to four equivalent Ir and eight Ge atoms to form face-sharing ErGe8Ir4 cuboctahedra. All Er–Ir bond lengths are 3.12 Å. There are a spread of Er–Ge bond distances ranging from 2.93–3.08 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Er–Ir bond lengths are 3.33 Å. There are a spread of Er–Ge bond distances ranging from 3.27–3.39 Å. Ir is bonded in a 10-coordinate geometry to five Er and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.44 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Er, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Er, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.87 Å.

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Materials Data on Yb2(Al3Ir)3 by Materials Project

Yb2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Yb–Al bond distances ranging from 3.07–3.14 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.56–2.61 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are two shorter (2.59 Å) and six longer (2.60 Å) Ir–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Ir, and six Al atoms. There are two shorter (2.74 Å) and four longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Yb, three Ir, and two Al atoms. The Al–Al bond length is 2.82 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Yb, three Ir, and two equivalent Al atoms. Both Al–Al bond lengths are 2.91 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Ir, and six Al atoms. The Al–Al bond length is 2.74 Å.

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Materials Data on Tb(SiIr)2 by Materials Project

TbIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.15 Å) and four longer (3.26 Å) Tb–Ir bond lengths. There are four shorter (3.17 Å) and four longer (3.19 Å) Tb–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Tb and four equivalent Si atoms to form distorted IrTb4Si4 tetrahedra that share corners with twelve equivalent SiTb4Ir4 tetrahedra, edges with two equivalent SiTb4Ir4 tetrahedra, edges with four equivalent IrTb4Si4 tetrahedra, and faces with four equivalent IrTb4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Tb and five Si atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Tb and four equivalent Ir atoms to form distorted SiTb4Ir4 tetrahedra that share corners with twelve equivalent IrTb4Si4 tetrahedra, edges with two equivalent IrTb4Si4 tetrahedra, edges with four equivalent SiTb4Ir4 tetrahedra, and faces with four equivalent SiTb4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tb and five Ir atoms.

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Materials Data on Ir3F by Materials Project

Ir3F is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ir and four equivalent F atoms to form a mixture of distorted face, edge, and corner-sharing IrIr4F4 tetrahedra. All Ir–Ir bond lengths are 2.62 Å. All Ir–F bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. F is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.

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Materials Data on Lu3Ga8Ir3 by Materials Project

Lu3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form distorted face-sharing LuGa12 cuboctahedra. There are eight shorter (3.14 Å) and four longer (3.26 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (2.93 Å) and two longer (2.95 Å) Lu–Ir bond lengths. There are four shorter (3.01 Å) and four longer (3.15 Å) Lu–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Lu and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.61 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to two equivalent Lu and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.59 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Lu, three Ir, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.67 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.52 Å.

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Materials Data on La5(Sn5Ir2)2 by Materials Project

La5(Ir2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Sn atoms. All La–Ir bond lengths are 3.53 Å. There are eight shorter (3.33 Å) and four longer (3.58 Å) La–Sn bond lengths. In the second La site, La is bonded to four equivalent Ir and eight Sn atoms to form distorted face-sharing LaSn8Ir4 cuboctahedra. All La–Ir bond lengths are 3.37 Å. There are a spread of La–Sn bond distances ranging from 3.21–3.39 Å. In the third La site, La is bonded in a 10-coordinate geometry to four equivalent Ir and ten Sn atoms. All La–Ir bond lengths are 3.70 Å. There are a spread of La–Sn bond distances ranging from 3.56–3.65 Å. Ir is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.67–2.76 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six La, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 2.80 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five La, two equivalent Ir, and three Sn atoms. There are one shorter (2.97 Å) and two longer (3.32 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four La, two equivalent Ir, and two equivalent Sn atoms.

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Materials Data on La2(Al3Ir)3 by Materials Project

La2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of La–Al bond distances ranging from 3.11–3.20 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.62–2.65 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.62–2.64 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Ir, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent La, three Ir, and one Al atom. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent La and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Ir, and one Al atom.

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Materials Data on Tm3Ga8Ir3 by Materials Project

Tm3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Ga atoms to form distorted face-sharing TmGa12 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.25 Å) Tm–Ga bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Tm–Ir bond lengths. There are four shorter (3.03 Å) and four longer (3.16 Å) Tm–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to two equivalent Tm and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.60 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Tm, three Ir, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.53 Å.

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DOE OSTI2020

Materials Data on La(GeIr)2 by Materials Project

La(IrGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.27 Å) and four longer (3.40 Å) La–Ir bond lengths. All La–Ge bond lengths are 3.31 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.54 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 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 4-coordinate geometry to four equivalent La and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Ir atoms.

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DOE OSTI2020

Materials Data on Er3Ga8Ir3 by Materials Project

Er3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form distorted face-sharing ErGa12 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.23 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (2.96 Å) and two longer (2.99 Å) Er–Ir bond lengths. There are four shorter (3.03 Å) and four longer (3.16 Å) Er–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Er and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.60 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Er, three Ir, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.69 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.54 Å.

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Materials Data on Ce(PIr)2 by Materials Project

CeIr2P2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Ir and eight P atoms. There are four shorter (3.19 Å) and four longer (3.23 Å) Ce–Ir bond lengths. There are four shorter (3.12 Å) and four longer (3.15 Å) Ce–P bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ce and four equivalent P atoms to form a mixture of distorted edge and face-sharing IrCe4P4 cuboctahedra. All Ir–P bond lengths are 2.48 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce and five P atoms. There are four shorter (2.35 Å) and one longer (2.36 Å) Ir–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Ir atoms.

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Materials Data on Ho2(Al3Ir)3 by Materials Project

Ho2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Ho–Al bond distances ranging from 3.04–3.14 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are four shorter (2.56 Å) and four longer (2.62 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.55–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ho and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Ir atoms.

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Materials Data on Dy(SiIr)2 by Materials Project

DyIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.14 Å) and four longer (3.25 Å) Dy–Ir bond lengths. There are four shorter (3.16 Å) and four longer (3.18 Å) Dy–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Dy and four equivalent Si atoms to form distorted IrDy4Si4 tetrahedra that share corners with twelve equivalent SiDy4Ir4 tetrahedra, edges with two equivalent SiDy4Ir4 tetrahedra, edges with four equivalent IrDy4Si4 tetrahedra, and faces with four equivalent IrDy4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Dy and five Si atoms. There are one shorter (2.37 Å) and four longer (2.42 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Dy and four equivalent Ir atoms to form distorted SiDy4Ir4 tetrahedra that share corners with twelve equivalent IrDy4Si4 tetrahedra, edges with two equivalent IrDy4Si4 tetrahedra, edges with four equivalent SiDy4Ir4 tetrahedra, and faces with four equivalent SiDy4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy and five Ir atoms.

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Materials Data on Rb(IrO2)6 by Materials Project

Rb(IrO2)6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.86 Å) and four longer (3.40 Å) Rb–O bond lengths. There are two inequivalent Ir+3.83+ sites. In the first Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ir–O bond distances ranging from 1.98–2.07 Å. In the second Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ir–O bond distances ranging from 1.98–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Ir+3.83+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Ir+3.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ir+3.83+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ir+3.83+ atoms.

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Materials Data on La2(SiIr)3 by Materials Project

La2(IrSi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2(IrSi)3 ribbon oriented in the (0, 0, 1) direction. La is bonded in a linear geometry to one Ir and one Si atom. The La–Ir bond length is 2.22 Å. The La–Si bond length is 2.96 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a linear geometry to one La and one Si atom. The Ir–Si bond length is 2.30 Å. In the second Ir site, Ir is bonded in a linear geometry to two equivalent Si atoms. Both Ir–Si bond lengths are 2.27 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a linear geometry to one La and one Ir atom. In the second Si site, Si is bonded in a linear geometry to two equivalent Ir atoms.

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