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DOE OSTI2020

Materials Data on Ce(SiIr)2 by Materials Project

CeIr2Si2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight Ir and eight equivalent Si atoms. There are four shorter (3.24 Å) and four longer (3.26 Å) Ce–Ir bond lengths. There are four shorter (3.27 Å) and four longer (3.31 Å) Ce–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. The Ir–Ir bond length is 2.65 Å. All Ir–Si bond lengths are 2.42 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. All Ir–Si bond lengths are 2.42 Å. Si is bonded in a 4-coordinate geometry to four equivalent Ce and four Ir atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LaAsIr by Materials Project

LaIrAs is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Ir and six equivalent As atoms to form a mixture of edge and face-sharing LaAs6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.28 Å) La–Ir bond lengths. There are four shorter (3.21 Å) and two longer (3.35 Å) La–As bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent As atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Ir–As bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent As atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Ir–As bond lengths. In the third Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent As atoms. There are two shorter (3.22 Å) and four longer (3.28 Å) Ir–La bond lengths. There are two shorter (2.47 Å) and one longer (2.48 Å) Ir–As bond lengths. As is bonded in a 9-coordinate geometry to six equivalent La and three Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIr2 by Materials Project

MgIr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ir atoms. There are six shorter (3.02 Å) and six longer (3.07 Å) Mg–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Mg and six equivalent Ir atoms to form a mixture of corner, edge, and face-sharing IrMg6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.62 Å. In the second Ir site, Ir is bonded to six equivalent Mg and six Ir atoms to form a mixture of corner, edge, and face-sharing IrMg6Ir6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.69 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaIr5 by Materials Project

Ir5La crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are six shorter (3.11 Å) and twelve longer (3.46 Å) La–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ir atoms. All Ir–Ir bond lengths are 2.67 Å. In the second Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrLa4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Mn3SiIr by Materials Project

Mn3IrSi is beta-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–2.77 Å. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are one shorter (2.67 Å) and two longer (2.77 Å) Mn–Mn bond lengths. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are one shorter (2.70 Å) and one longer (2.77 Å) Mn–Mn bond lengths. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–2.77 Å. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–2.77 Å. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. Ir is bonded to nine Mn and three equivalent Si atoms to form IrMn9Si3 cuboctahedra that share corners with six equivalent IrMn9Si3 cuboctahedra, corners with nine equivalent SiMn9Ir3 cuboctahedra, faces with four equivalent SiMn9Ir3 cuboctahedra, and faces with six equivalent IrMn9Si3 cuboctahedra. All Ir–Si bond lengths are 2.42 Å. Si is bonded to nine Mn and three equivalent Ir atoms to form distorted SiMn9Ir3 cuboctahedra that share corners with six equivalent SiMn9Ir3 cuboctahedra, corners with nine equivalent IrMn9Si3 cuboctahedra, faces with four equivalent IrMn9Si3 cuboctahedra, and faces with six equivalent SiMn9Ir3 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CaIn2Ir by Materials Project

CaIrIn2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to three Ir and ten In atoms. There are a spread of Ca–Ir bond distances ranging from 2.98–3.18 Å. There are a spread of Ca–In bond distances ranging from 3.35–3.53 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to three Ir and ten In atoms. There are a spread of Ca–Ir bond distances ranging from 3.07–3.25 Å. There are a spread of Ca–In bond distances ranging from 3.32–3.61 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Ir–In bond distances ranging from 2.76–2.83 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Ir–In bond distances ranging from 2.78–2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Ca, three Ir, and four In atoms. There are a spread of In–In bond distances ranging from 3.12–3.28 Å. In the second In site, In is bonded in a 12-coordinate geometry to five Ca, three Ir, and four In atoms. There are one shorter (3.19 Å) and two longer (3.23 Å) In–In bond lengths.

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Materials Data on Ba5AlIr2O11 by Materials Project

Ba5Ir2AlO11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.13 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.93 Å. 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 face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.96–2.10 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent AlO4 tetrahedra and a faceface with one IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.96–2.08 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Ir+4.50+ atoms to form distorted OBa4Ir2 octahedra that share corners with two equivalent OBa4Ir2 octahedra, a cornercorner with one OBa4Ir square pyramid, and edges with two equivalent OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir+4.50+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ir+4.50+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ir+4.50+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and one Ir+4.50+ atom to form distorted OBa4Ir square pyramids that share a cornercorner with one OBa4Ir2 octahedra and corners with two equivalent OBa4Ir square pyramids. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
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Materials Data on Ba7(BIr)12 by Materials Project

Ba7(IrB)12 is alpha Pu-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to one Ir and two equivalent B atoms. The Ba–Ir bond length is 3.14 Å. Both Ba–B bond lengths are 3.15 Å. In the second Ba site, Ba is bonded in a distorted cuboctahedral geometry to six equivalent Ir and six equivalent B atoms. All Ba–Ir bond lengths are 3.58 Å. All Ba–B bond lengths are 3.51 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a 5-coordinate geometry to two Ba and four B atoms. There are two shorter (2.13 Å) and two longer (2.17 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 4-coordinate geometry to three Ba and four Ir atoms. In the second B site, B is bonded in a 5-coordinate geometry to four Ir and one B atom. The B–B bond length is 1.83 Å.

36 MATERIALS SCIENCE↗
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Materials Data on CeIr5 by Materials Project

CeIr5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.06 Å) and twelve longer (3.43 Å) Ce–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. There are six shorter (2.66 Å) and three longer (3.06 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Zr5Ir3 by Materials Project

Zr5Ir3 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Ir atoms. There are a spread of Zr–Ir bond distances ranging from 2.74–3.00 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Zr–Ir bond distances ranging from 2.80–2.99 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Ir atoms. There are four shorter (2.77 Å) and one longer (2.93 Å) Zr–Ir bond lengths. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Zr–Ir bond distances ranging from 2.73–2.99 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThIr5 by Materials Project

ThIr5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.45 Å) Th–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Th and nine Ir atoms. There are six shorter (2.67 Å) and three longer (3.08 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Th and eight Ir atoms to form a mixture of edge, corner, and face-sharing IrTh4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Te3Ir2 by Materials Project

Ir2Sn3Te3 is Hausmannite-derived structured and 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 to three Sn and three Te atoms to form IrSn3Te3 octahedra that share corners with six IrSn3Te3 octahedra and corners with six TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are two shorter (2.62 Å) and one longer (2.64 Å) Ir–Sn bond lengths. There are one shorter (2.68 Å) and two longer (2.70 Å) Ir–Te bond lengths. In the second Ir site, Ir is bonded to three equivalent Sn and three equivalent Te atoms to form IrSn3Te3 octahedra that share corners with six equivalent IrSn3Te3 octahedra and corners with six equivalent TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. All Ir–Sn bond lengths are 2.64 Å. All Ir–Te bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.12 Å) Sn–Te bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two Ir and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.12 Å) Sn–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Ir and two equivalent Sn atoms to form distorted TeSn2Ir2 tetrahedra that share corners with four IrSn3Te3 octahedra, corners with four TeSn2Ir2 tetrahedra, and an edgeedge with one TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–74°. In the second Te site, Te is bonded to two Ir and two equivalent Sn atoms to form distorted TeSn2Ir2 tetrahedra that share corners with four equivalent IrSn3Te3 octahedra, corners with four TeSn2Ir2 tetrahedra, and an edgeedge with one TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2(Al3Ir)3 by Materials Project

Gd2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Gd–Ir bond distances ranging from 3.43–3.48 Å. There are a spread of Gd–Al bond distances ranging from 3.05–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Gd and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.63 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Gd and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Gd and three Ir atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Gd and two equivalent Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Gd and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Gd and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
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Materials Data on In5B4Ir9 by Materials Project

In5Ir9B4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to four In and two equivalent B atoms. There are a spread of Ir–In bond distances ranging from 2.81–3.01 Å. Both Ir–B bond lengths are 2.11 Å. In the second Ir site, Ir is bonded to two equivalent In and four equivalent B atoms to form a mixture of distorted face and corner-sharing IrIn2B4 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.72 Å) and one longer (2.93 Å) Ir–In bond lengths. All Ir–B bond lengths are 2.23 Å. There are three inequivalent In sites. In the first In site, In is bonded in a hexagonal planar geometry to six equivalent Ir atoms. In the second In site, In is bonded in a 6-coordinate geometry to six equivalent Ir atoms. In the third In site, In is bonded in a 6-coordinate geometry to six equivalent Ir atoms. B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Nb17Ir3Se40 by Materials Project

Nb7Ir3Se20(NbSe2)10 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Nb7Ir3Se20 sheets oriented in the (1, 0, -1) direction and two NbSe2 sheets oriented in the (1, 0, -1) direction. In each Nb7Ir3Se20 sheet, there are four inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.73 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are four shorter (2.67 Å) and two longer (2.71 Å) Nb–Se bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.49–2.81 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.50–2.76 Å. There are two inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Ir–Se bond distances ranging from 2.52–2.58 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four equivalent NbSe6 octahedra. There are four shorter (2.57 Å) and two longer (2.61 Å) Ir–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In each NbSe2 sheet, there are five inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.59–2.73 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.73 Å. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.75 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are four shorter (2.65 Å) and two longer (2.66 Å) Nb–Se bond lengths. In the fifth Nb+4.12+ site, Nb+4.12+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.56–2.72 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.12+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms.

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DOE OSTI2020

Materials Data on Nb17Ir3S40 by Materials Project

Nb7Ir3S20(NbS2)10 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Nb7Ir3S20 sheets oriented in the (1, 0, -1) direction and two NbS2 sheets oriented in the (1, 0, -1) direction. In each Nb7Ir3S20 sheet, there are four inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.40–2.61 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.52 Å) and two longer (2.57 Å) Nb–S bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.36–2.67 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.40–2.61 Å. There are two inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Ir–S bond distances ranging from 2.40–2.44 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. There are four shorter (2.43 Å) and two longer (2.46 Å) Ir–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In each NbS2 sheet, there are five inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are two shorter (2.49 Å) and four longer (2.50 Å) Nb–S bond lengths. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are one shorter (2.48 Å) and five longer (2.50 Å) Nb–S bond lengths. In the fifth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Ir2Se3 by Materials Project

Ir2Ge3Se3 is Spinel-like structured and 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 to three equivalent Ge and three equivalent Se atoms to form IrGe3Se3 octahedra that share corners with six equivalent IrGe3Se3 octahedra, corners with six equivalent GeIr2Se2 tetrahedra, and corners with six equivalent SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Ir–Ge bond lengths are 2.44 Å. All Ir–Se bond lengths are 2.52 Å. In the second Ir site, Ir is bonded to three Ge and three Se atoms to form IrGe3Se3 octahedra that share corners with six IrGe3Se3 octahedra, corners with six GeIr2Se2 tetrahedra, and corners with six SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are two shorter (2.42 Å) and one longer (2.44 Å) Ir–Ge bond lengths. There are a spread of Ir–Se bond distances ranging from 2.52–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Ir and two equivalent Se atoms to form distorted GeIr2Se2 tetrahedra that share corners with four IrGe3Se3 octahedra, corners with four GeIr2Se2 tetrahedra, corners with six SeGe2Ir2 tetrahedra, and an edgeedge with one GeIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.56 Å) and one longer (2.74 Å) Ge–Se bond lengths. In the second Ge site, Ge is bonded to two Ir and two equivalent Se atoms to form distorted GeIr2Se2 tetrahedra that share corners with four equivalent IrGe3Se3 octahedra, corners with four GeIr2Se2 tetrahedra, corners with six SeGe2Ir2 tetrahedra, and an edgeedge with one GeIr2Se2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.56 Å) and one longer (2.75 Å) Ge–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Ir and two equivalent Ge atoms to form SeGe2Ir2 tetrahedra that share corners with four IrGe3Se3 octahedra, corners with four SeGe2Ir2 tetrahedra, corners with six GeIr2Se2 tetrahedra, and an edgeedge with one SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. In the second Se site, Se is bonded to two Ir and two equivalent Ge atoms to form SeGe2Ir2 tetrahedra that share corners with four equivalent IrGe3Se3 octahedra, corners with four SeGe2Ir2 tetrahedra, corners with six GeIr2Se2 tetrahedra, and an edgeedge with one SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(Al3Ir)3 by Materials Project

U2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are four shorter (3.43 Å) and two longer (3.46 Å) U–Ir bond lengths. There are a spread of U–Al bond distances ranging from 3.04–3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.56–2.65 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.54–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent U and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent U and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent U and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent U and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗