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At least 1,207 records · Page 67
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DOE OSTI2020

Materials Data on TiAlIr2 by Materials Project

TiIr2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ti–Ir bond lengths are 2.67 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Ir–Al bond lengths are 2.67 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.

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DOE OSTI2020

Materials Data on AlFeIr2 by Materials Project

FeIr2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two FeIr2Al ribbons oriented in the (1, 0, 0) direction. Fe is bonded in a linear geometry to two equivalent Ir atoms. Both Fe–Ir bond lengths are 2.26 Å. Ir is bonded in a linear geometry to one Fe and one Al atom. The Ir–Al bond length is 2.33 Å. Al is bonded in a linear geometry to two equivalent Ir atoms.

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Materials Data on Zr2Ir by Materials Project

Zr2Ir crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Zr–Ir bond lengths are 2.84 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Ir atoms. There are two shorter (2.74 Å) and two longer (3.21 Å) Zr–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on PmPrIr2 by Materials Project

PmPrIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Pm–Ir bond lengths are 3.08 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Pr–Ir bond lengths are 3.08 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Pr atoms.

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DOE OSTI2020

Materials Data on ZrGaIr2 by Materials Project

ZrIr2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrIr2Ga ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Ir atoms. Both Zr–Ir bond lengths are 2.24 Å. Ir is bonded in a linear geometry to one Zr and one Ga atom. The Ir–Ga bond length is 2.44 Å. Ga is bonded in a linear geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2Ir2C by Materials Project

Mo2Ir2C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to nine equivalent Mo and three equivalent Ir atoms to form MoMo9Ir3 cuboctahedra that share corners with six equivalent MoMo9Ir3 cuboctahedra, corners with six equivalent CIr6 octahedra, edges with twelve equivalent MoMo9Ir3 cuboctahedra, faces with twelve equivalent MoMo9Ir3 cuboctahedra, and a faceface with one CIr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are six shorter (2.85 Å) and three longer (2.95 Å) Mo–Mo bond lengths. All Mo–Ir bond lengths are 2.78 Å. Ir is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Ir–C bond lengths are 2.14 Å. C is bonded to six equivalent Ir atoms to form CIr6 octahedra that share corners with twelve equivalent MoMo9Ir3 cuboctahedra, edges with six equivalent CIr6 octahedra, and faces with two equivalent MoMo9Ir3 cuboctahedra.

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Materials Data on SmB2Ir3 by Materials Project

SmIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two equivalent Sm, twelve equivalent Ir, and six equivalent B atoms. Both Sm–Sm bond lengths are 3.15 Å. All Sm–Ir bond lengths are 3.18 Å. All Sm–B bond lengths are 3.18 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Sm and four equivalent B atoms. All Ir–B bond lengths are 2.24 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ir atoms.

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Materials Data on ErHfIr2 by Materials Project

ErHfIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Er–Ir bond lengths are 2.89 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.89 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSnIr2 by Materials Project

ScIr2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScIr2Sn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.22 Å. Ir is bonded in a linear geometry to one Sc and one Sn atom. The Ir–Sn bond length is 2.50 Å. Sn is bonded in a linear geometry to two equivalent Ir atoms.

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DOE OSTI2020

Materials Data on ScB2Ir3 by Materials Project

ScIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to two equivalent Sc, twelve equivalent Ir, and six equivalent B atoms. Both Sc–Sc bond lengths are 3.06 Å. All Sc–Ir bond lengths are 3.13 Å. All Sc–B bond lengths are 3.16 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Sc and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSbIr by Materials Project

HoIrSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to five equivalent Ir and six equivalent Sb atoms. There are a spread of Ho–Ir bond distances ranging from 2.97–3.20 Å. There are a spread of Ho–Sb bond distances ranging from 3.17–3.38 Å. Ir is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.67–2.76 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Ir atoms.

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DOE OSTI2020

Materials Data on PrIn2Ir by Materials Project

PrIrIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 3-coordinate geometry to three equivalent Ir and ten equivalent In atoms. There are one shorter (3.05 Å) and two longer (3.12 Å) Pr–Ir bond lengths. There are a spread of Pr–In bond distances ranging from 3.38–3.54 Å. Ir is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent In atoms. There are two shorter (2.82 Å) and four longer (2.85 Å) Ir–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Pr and three equivalent Ir atoms.

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Materials Data on K3Ir by Materials Project

K3Ir is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ir atoms to form distorted KK4Ir4 tetrahedra that share corners with eight equivalent KK8Ir4 cuboctahedra, corners with eight equivalent KK4Ir4 tetrahedra, edges with four equivalent KK8Ir4 cuboctahedra, edges with twelve equivalent KK4Ir4 tetrahedra, and faces with six equivalent KK4Ir4 tetrahedra. All K–K bond lengths are 3.47 Å. All K–Ir bond lengths are 3.47 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ir atoms to form KK8Ir4 cuboctahedra that share corners with four equivalent KK8Ir4 cuboctahedra, corners with sixteen equivalent KK4Ir4 tetrahedra, edges with eight equivalent KK8Ir4 cuboctahedra, edges with eight equivalent KK4Ir4 tetrahedra, and faces with four equivalent KK8Ir4 cuboctahedra. All K–Ir bond lengths are 3.89 Å. Ir is bonded in a distorted body-centered cubic geometry to twelve K atoms.

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DOE OSTI2020

Materials Data on Na4Y2(IrO4)3 by Materials Project

Na4Y2(IrO4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent IrO6 octahedra, edges with three equivalent IrO6 octahedra, edges with six equivalent NaO7 pentagonal bipyramids, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.46 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent IrO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, edges with four equivalent IrO6 octahedra, edges with two equivalent NaO7 pentagonal bipyramids, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.30–2.51 Å. Y3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are six shorter (2.34 Å) and three longer (2.77 Å) Y–O bond lengths. Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, edges with four equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are four shorter (2.00 Å) and two longer (2.04 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Ir+4.67+ atoms to form distorted ONa4Ir2 octahedra that share corners with four equivalent ONa4Ir2 octahedra, corners with four equivalent ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, edges with four equivalent ONa2Y2Ir trigonal bipyramids, and faces with two equivalent ONa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Y3+, and two equivalent Ir+4.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+, two equivalent Y3+, and one Ir+4.67+ atom to form distorted ONa2Y2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven equivalent ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five equivalent ONa2Y2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(Si5Ir2)2 by Materials Project

Y5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to twelve Si+3.20- atoms to form distorted YSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent YSi8 hexagonal bipyramids, faces with two equivalent YSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.93 Å) and four longer (3.27 Å) Y–Si bond lengths. In the second Y3+ site, Y3+ is bonded to eight Si+3.20- atoms to form distorted YSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent YSi12 cuboctahedra, faces with two equivalent YSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Y–Si bond distances ranging from 2.91–3.04 Å. In the third Y3+ site, Y3+ is bonded in a distorted q4 geometry to ten Si+3.20- atoms. There are eight shorter (3.21 Å) and two longer (3.24 Å) Y–Si bond lengths. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent YSi12 cuboctahedra, corners with two equivalent YSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one YSi12 cuboctahedra, and faces with two equivalent YSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.40–2.50 Å. There are three inequivalent Si+3.20- sites. In the first Si+3.20- site, Si+3.20- is bonded in a 9-coordinate geometry to six Y3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.37 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Y3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.44 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Y3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSiIr by Materials Project

TiIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Ti–Ir bond distances ranging from 2.88–2.92 Å. There are a spread of Ti–Si bond distances ranging from 2.70–2.73 Å. Ir is bonded in a 4-coordinate geometry to six equivalent Ti and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.39–2.46 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ti and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGaIr by Materials Project

CeIrGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to five equivalent Ir and six equivalent Ga atoms. There are a spread of Ce–Ir bond distances ranging from 2.84–3.06 Å. There are a spread of Ce–Ga bond distances ranging from 3.11–3.31 Å. Ir is bonded in a 9-coordinate geometry to five equivalent Ce and four equivalent Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.64–2.70 Å. Ga is bonded in a 4-coordinate geometry to six equivalent Ce and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdDyIr2 by Materials Project

DyGdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Dy–Ir bond lengths are 2.98 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Gd–Ir bond lengths are 2.98 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Gd atoms.

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