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DOE OSTI2020

Materials Data on Li2InIr by Materials Project

Li2IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent Ir and four equivalent In atoms to form distorted LiIn4Ir6 tetrahedra that share corners with eighteen LiIr4 tetrahedra and faces with sixteen LiIn4Ir6 tetrahedra. All Li–Ir bond lengths are 3.16 Å. All Li–In bond lengths are 2.74 Å. In the second Li site, Li is bonded to four equivalent Ir atoms to form distorted LiIr4 tetrahedra that share corners with twenty-four LiIr4 tetrahedra and faces with four equivalent LiIn4Ir6 tetrahedra. All Li–Ir bond lengths are 2.74 Å. Ir is bonded in a distorted body-centered cubic geometry to ten Li and four equivalent In atoms. All Ir–In bond lengths are 2.74 Å. In is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms.

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DOE OSTI2020

Materials Data on Ba3LaIr2O9 by Materials Project

Ba3LaIr2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.45 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent LaO6 octahedra, and faces with six equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.17 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are two shorter (2.33 Å) and four longer (2.34 Å) La–O bond lengths. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent LaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (1.97 Å) and three longer (2.07 Å) Ir–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ir+4.50+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ir+4.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ir+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4InIr by Materials Project

Ho4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Ho–Ir bond lengths are 3.45 Å. Both Ho–In bond lengths are 3.23 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Ho–Ir bond lengths are 2.84 Å. All Ho–In bond lengths are 3.45 Å. In the third Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Ho–Ir bond lengths are 2.80 Å. Both Ho–In bond lengths are 3.47 Å. Ir is bonded in a 6-coordinate geometry to nine Ho atoms. In is bonded in a 12-coordinate geometry to nine Ho and three equivalent In atoms. All In–In bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4InIr by Materials Project

Tb4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Tb–Ir bond lengths are 2.86 Å. All Tb–In bond lengths are 3.47 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Tb–Ir bond lengths are 2.83 Å. Both Tb–In bond lengths are 3.49 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Tb–Ir bond lengths are 3.48 Å. Both Tb–In bond lengths are 3.27 Å. Ir is bonded in a 6-coordinate geometry to nine Tb atoms. In is bonded in a 12-coordinate geometry to nine Tb and three equivalent In atoms. All In–In bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er4InIr by Materials Project

Er4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Er–Ir bond lengths are 3.44 Å. Both Er–In bond lengths are 3.22 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Er–Ir bond lengths are 2.82 Å. All Er–In bond lengths are 3.42 Å. In the third Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Er–Ir bond lengths are 2.79 Å. Both Er–In bond lengths are 3.45 Å. Ir is bonded in a 6-coordinate geometry to nine Er atoms. In is bonded in a 12-coordinate geometry to nine Er and three equivalent In atoms. All In–In bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Nd4MgIr by Materials Project

MgNd4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Nd atoms to form a mixture of corner and face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Nd bond distances ranging from 3.44–3.66 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All Nd–Ir bond lengths are 2.92 Å. In the second Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 2.92 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 3.62 Å. Ir is bonded in a 6-coordinate geometry to nine Nd atoms.

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Materials Data on Tb4MgIr by Materials Project

MgTb4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tb atoms to form a mixture of face and corner-sharing MgTb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Tb bond distances ranging from 3.33–3.56 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ir atoms. Both Tb–Ir bond lengths are 2.83 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Ir atoms. Both Tb–Ir bond lengths are 3.53 Å. In the third Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All Tb–Ir bond lengths are 2.84 Å. Ir is bonded in a 6-coordinate geometry to nine Tb atoms.

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Materials Data on Dy7(TeIr)2 by Materials Project

Dy7Ir2Te2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to three equivalent Ir and one Te atom. There are two shorter (2.86 Å) and one longer (3.11 Å) Dy–Ir bond lengths. The Dy–Te bond length is 3.18 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. Both Dy–Ir bond lengths are 2.89 Å. Both Dy–Te bond lengths are 3.21 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (3.17 Å) and two longer (3.18 Å) Dy–Te bond lengths. In the fourth Dy site, Dy is bonded in a 5-coordinate geometry to two equivalent Ir and three Te atoms. Both Dy–Ir bond lengths are 2.85 Å. There are one shorter (3.13 Å) and two longer (3.22 Å) Dy–Te bond lengths. Ir is bonded in a 7-coordinate geometry to seven Dy atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Dy atoms.

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DOE OSTI2020

Materials Data on Lu5Ir2 by Materials Project

Lu5Ir2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to four equivalent Ir atoms to form distorted edge-sharing LuIr4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.88 Å) Lu–Ir bond lengths. In the second Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Lu–Ir bond distances ranging from 2.81–2.96 Å. In the third Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Lu–Ir bond distances ranging from 2.72–3.23 Å. Ir is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBIr by Materials Project

MgIrB crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to six equivalent Ir and four equivalent B atoms. There are four shorter (2.69 Å) and two longer (2.74 Å) Mg–Ir bond lengths. All Mg–B bond lengths are 2.47 Å. In the second Mg site, Mg is bonded to four equivalent Ir and four equivalent B atoms to form a mixture of distorted edge and corner-sharing MgB4Ir4 hexagonal bipyramids. All Mg–Ir bond lengths are 2.89 Å. All Mg–B bond lengths are 2.82 Å. Ir is bonded in a 9-coordinate geometry to five Mg and four equivalent B atoms. All Ir–B bond lengths are 2.22 Å. B is bonded in a 9-coordinate geometry to four Mg, four equivalent Ir, and one B atom. The B–B bond length is 1.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4MgIr by Materials Project

MgLa4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–La bond distances ranging from 3.51–3.72 Å. There are three inequivalent La sites. In the first La site, La is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 3.66 Å. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 2.96 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All La–Ir bond lengths are 2.96 Å. Ir is bonded in a 6-coordinate geometry to nine La atoms.

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Materials Data on Ca5Ir by Materials Project

Ca5Ir crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca5Ir sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.85 Å) and one longer (2.90 Å) Ca–Ir bond lengths. In the second Ca site, Ca is bonded in a single-bond geometry to one Ir atom. The Ca–Ir bond length is 3.16 Å. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent Ir atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ca–Ir bond lengths. Ir is bonded in a 8-coordinate geometry to eight Ca atoms.

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DOE OSTI2020

Materials Data on Th7Ir3 by Materials Project

Th7Ir3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a distorted water-like geometry to two equivalent Ir atoms. Both Th–Ir bond lengths are 2.90 Å. In the second Th site, Th is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are two shorter (2.92 Å) and one longer (2.99 Å) Th–Ir bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Th–Ir bond lengths are 3.01 Å. Ir is bonded in a 6-coordinate geometry to six Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScIr3C by Materials Project

ScIr3C is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one methane molecule and one ScIr3 framework. In the ScIr3 framework, Sc is bonded to six Ir atoms to form corner-sharing ScIr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.34 Å) and two longer (2.35 Å) Sc–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a linear geometry to two equivalent Sc atoms. In the second Ir site, Ir is bonded in a linear geometry to two equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaIn4Ir by Materials Project

BaIrIn4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to one Ir and twelve In atoms. The Ba–Ir bond length is 3.42 Å. There are a spread of Ba–In bond distances ranging from 3.52–3.85 Å. Ir is bonded in a 9-coordinate geometry to one Ba and eight In atoms. There are a spread of Ir–In bond distances ranging from 2.64–2.95 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and four equivalent In atoms. There are two shorter (3.27 Å) and two longer (3.41 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Ba, two equivalent Ir, and six In atoms. There are a spread of In–In bond distances ranging from 3.18–3.45 Å. In the third In site, In is bonded in a linear geometry to two equivalent Ba, two equivalent Ir, and four equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4InIr by Materials Project

Y4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Y–Ir bond lengths are 2.83 Å. Both Y–In bond lengths are 3.49 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Y–Ir bond lengths are 3.48 Å. Both Y–In bond lengths are 3.26 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Y–Ir bond lengths are 2.86 Å. All Y–In bond lengths are 3.49 Å. Ir is bonded in a 6-coordinate geometry to nine Y atoms. In is bonded in a 12-coordinate geometry to nine Y and three equivalent In atoms. All In–In bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrSe3 by Materials Project

IrSe3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six Se+1.67- atoms to form IrSe6 octahedra that share corners with four IrSe6 octahedra and corners with two equivalent IrSe5 square pyramids. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Ir–Se bond distances ranging from 2.48–2.54 Å. In the second Ir5+ site, Ir5+ is bonded to six Se+1.67- atoms to form corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Ir–Se bond distances ranging from 2.50–2.56 Å. In the third Ir5+ site, Ir5+ is bonded to six Se+1.67- atoms to form IrSe6 octahedra that share corners with four IrSe6 octahedra and corners with two equivalent IrSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Ir–Se bond distances ranging from 2.49–2.54 Å. In the fourth Ir5+ site, Ir5+ is bonded to five Se+1.67- atoms to form IrSe5 trigonal bipyramids that share corners with two equivalent IrSe6 octahedra and corners with two equivalent IrSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Ir–Se bond distances ranging from 2.43–2.49 Å. In the fifth Ir5+ site, Ir5+ is bonded to five Se+1.67- atoms to form corner-sharing IrSe5 trigonal bipyramids. There are a spread of Ir–Se bond distances ranging from 2.36–2.52 Å. In the sixth Ir5+ site, Ir5+ is bonded to five Se+1.67- atoms to form IrSe5 square pyramids that share corners with two equivalent IrSe6 octahedra and corners with two equivalent IrSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Ir–Se bond distances ranging from 2.42–2.49 Å. In the seventh Ir5+ site, Ir5+ is bonded to six Se+1.67- atoms to form corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are four shorter (2.51 Å) and two longer (2.55 Å) Ir–Se bond lengths. There are twenty-one inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to two Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.50 Å. In the third Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.40 Å. In the fourth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.47 Å. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.46 Å. In the sixth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.48 Å. In the seventh Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ atoms. In the eighth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to three Ir5+ and one Se+1.67- atom. The Se–Se bond length is 2.53 Å. In the ninth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ atoms. In the tenth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to three Ir5+ and one Se+1.67- atom. In the eleventh Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ atoms. In the twelfth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. In the thirteenth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. In the fourteenth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. In the fifteenth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ atoms. In the sixteenth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one Ir5+ and one Se+1.67- atom. In the seventeenth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two Ir5+ and one Se+1.67- atom. In the eighteenth Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to two Ir5+ and one Se+1.67- atom. In the nineteenth Se+1.67- site, Se+1.67- is bonded in a distorted single-bond geometry to one Ir5+ atom. In the twentieth Se+1.67- site, Se+1.67- is bonded in a distorted single-bond geometry to one Ir5+ atom. In the twenty-first Se+1.67- site, Se+1.67- is bonded in a distorted single-bond geometry to one Ir5+ atom.

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Materials Data on Li2SnIr by Materials Project

Li2IrSn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ir and six equivalent Sn atoms to form distorted LiSn6Ir4 tetrahedra that share corners with six equivalent LiSn6Ir4 tetrahedra, edges with twelve equivalent LiSn4Ir6 tetrahedra, and faces with sixteen LiSn6Ir4 tetrahedra. All Li–Ir bond lengths are 2.72 Å. All Li–Sn bond lengths are 3.14 Å. In the second Li site, Li is bonded to six equivalent Ir and four equivalent Sn atoms to form distorted LiSn4Ir6 tetrahedra that share corners with six equivalent LiSn4Ir6 tetrahedra, edges with twelve equivalent LiSn6Ir4 tetrahedra, and faces with sixteen LiSn6Ir4 tetrahedra. All Li–Ir bond lengths are 3.14 Å. All Li–Sn bond lengths are 2.72 Å. Ir is bonded in a 8-coordinate geometry to ten Li and four equivalent Sn atoms. All Ir–Sn bond lengths are 2.72 Å. Sn is bonded in a 8-coordinate geometry to ten Li and four equivalent Ir atoms.

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