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At least 1,117 records · Page 62
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DOE OSTI2020

Materials Data on Tb5Ir3 by Materials Project

Tb5Ir3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to six equivalent Ir atoms to form a mixture of distorted edge, face, and corner-sharing TbIr6 octahedra. The corner-sharing octahedral tilt angles are 36°. All Tb–Ir bond lengths are 3.02 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.87–3.32 Å. Ir is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Al11Ir by Materials Project

Nb6IrAl11 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to four equivalent Nb, one Ir, and eleven Al atoms. There are a spread of Nb–Nb bond distances ranging from 3.05–3.21 Å. The Nb–Ir bond length is 3.09 Å. There are a spread of Nb–Al bond distances ranging from 2.93–3.05 Å. Ir is bonded to six equivalent Nb and six equivalent Al atoms to form distorted IrNb6Al6 cuboctahedra that share corners with twelve equivalent AlNb6Al6 cuboctahedra, edges with six equivalent AlNb6Al6 cuboctahedra, faces with two equivalent IrNb6Al6 cuboctahedra, and faces with twelve equivalent AlNb6Al6 cuboctahedra. All Ir–Al bond lengths are 2.54 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Nb and six Al atoms to form AlNb6Al6 cuboctahedra that share corners with two equivalent IrNb6Al6 cuboctahedra, corners with ten AlNb6Al6 cuboctahedra, edges with three equivalent AlNb6Al6 cuboctahedra, faces with two equivalent IrNb6Al6 cuboctahedra, and faces with thirteen AlNb6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.49–2.70 Å. In the second Al site, Al is bonded to six equivalent Nb and six equivalent Al atoms to form AlNb6Al6 cuboctahedra that share corners with six equivalent AlNb6Al6 cuboctahedra, edges with three equivalent IrNb6Al6 cuboctahedra, edges with three equivalent AlNb6Al6 cuboctahedra, and faces with fourteen AlNb6Al6 cuboctahedra. In the third Al site, Al is bonded in a distorted water-like geometry to six equivalent Nb, two equivalent Ir, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc2Ir by Materials Project

MgSc2Ir is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight equivalent Sc and six equivalent Ir atoms. All Mg–Sc bond lengths are 2.90 Å. All Mg–Ir bond lengths are 3.35 Å. Sc is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ir atoms. All Sc–Ir bond lengths are 2.90 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSbIr by Materials Project

TbIrSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to six equivalent Ir and six equivalent Sb atoms. There are a spread of Tb–Ir bond distances ranging from 3.00–3.55 Å. There are a spread of Tb–Sb bond distances ranging from 3.18–3.37 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.68–2.77 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiIr by Materials Project

ZrIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Zr–Ir bond distances ranging from 2.97–3.07 Å. There are three shorter (2.82 Å) and two longer (2.84 Å) Zr–Si bond lengths. Ir is bonded in a 4-coordinate geometry to six equivalent Zr and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.46–2.50 Å. Si is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrZnIr2 by Materials Project

ZrIr2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrIr2Zn 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 2.27 Å. Ir is bonded in a linear geometry to one Zr and one Zn atom. The Ir–Zn bond length is 2.54 Å. Zn is bonded in a linear geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ge13Ir4 by Materials Project

Y3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Y–Ir bond lengths are 3.20 Å. There are eight shorter (3.14 Å) and four longer (3.24 Å) Y–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Y, two equivalent Ir, and two Ge atoms. There are one shorter (2.65 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2Ir by Materials Project

MgIrZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to six equivalent Ir and eight equivalent Zn atoms. All Mg–Ir bond lengths are 3.10 Å. All Mg–Zn bond lengths are 2.69 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Zn atoms. All Ir–Zn bond lengths are 2.69 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Er2(IrO4)3 by Materials Project

Na4Er2(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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.50 Å. In the second 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, 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. Er3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are six shorter (2.31 Å) and three longer (2.76 Å) Er–O bond lengths. Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, 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 ONa2Er2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, edges with four equivalent ONa2Er2Ir 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 Er3+, and two equivalent Ir+4.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+, two equivalent Er3+, and one Ir+4.67+ atom to form distorted ONa2Er2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven equivalent ONa2Er2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five equivalent ONa2Er2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmHoIr2 by Materials Project

HoPmIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ho–Ir bond lengths are 3.01 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Pm–Ir bond lengths are 3.01 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdYIr2 by Materials Project

GdYIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Gd–Ir bond lengths are 2.99 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Y–Ir bond lengths are 2.99 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmNdIr2 by Materials Project

PmNdIr2 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 3.06 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Nd–Ir bond lengths are 3.06 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeB2Ir2Rh by Materials Project

CeIr2RhB2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce, eight equivalent Ir, four equivalent Rh, and six equivalent B atoms. Both Ce–Ce bond lengths are 3.13 Å. All Ce–Ir bond lengths are 3.17 Å. All Ce–Rh bond lengths are 3.18 Å. All Ce–B bond lengths are 3.19 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Ir–B bond lengths are 2.23 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Rh–B bond lengths are 2.24 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce, four equivalent Ir, and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ge4IrRh3 by Materials Project

La2IrRh3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to two equivalent Ir, six Rh, and eight Ge atoms. Both La–Ir bond lengths are 3.40 Å. All La–Rh bond lengths are 3.40 Å. There are four shorter (3.27 Å) and four longer (3.28 Å) La–Ge bond lengths. Ir is bonded to four equivalent La and four equivalent Ge atoms to form distorted IrLa4Ge4 tetrahedra that share corners with twelve RhLa4Ge4 tetrahedra, edges with two equivalent RhLa4Ge4 tetrahedra, edges with four equivalent IrLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Ir–Ge bond lengths are 2.49 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with four equivalent RhLa4Ge4 tetrahedra, corners with eight equivalent IrLa4Ge4 tetrahedra, edges with six RhLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the second Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with twelve RhLa4Ge4 tetrahedra, edges with six RhLa4Ge4 tetrahedra, and faces with four equivalent IrLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the third Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form distorted RhLa4Ge4 tetrahedra that share corners with four equivalent IrLa4Ge4 tetrahedra, corners with eight equivalent RhLa4Ge4 tetrahedra, edges with two equivalent IrLa4Ge4 tetrahedra, edges with four equivalent RhLa4Ge4 tetrahedra, and faces with four equivalent RhLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Ir, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four Rh, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSmIr2 by Materials Project

SmLaIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Sm–Ir bond lengths are 3.08 Å. La is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All La–Ir bond lengths are 3.08 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLuIr2 by Materials Project

LuYIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Lu–Ir bond lengths are 2.94 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Y–Ir bond lengths are 2.94 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZnIr2 by Materials Project

ScIr2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScIr2Zn 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 2.25 Å. Ir is bonded in a linear geometry to one Sc and one Zn atom. The Ir–Zn bond length is 2.48 Å. Zn is bonded in a linear geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeGeIr2 by Materials Project

BeIr2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeIr2Ge ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ir atoms. Both Be–Ir bond lengths are 2.22 Å. Ir is bonded in a linear geometry to one Be and one Ge atom. The Ir–Ge bond length is 2.30 Å. Ge is bonded in a linear geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗