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At least 1,189 records · Page 66
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DOE OSTI2020

Materials Data on GdB2Ir3 by Materials Project

GdIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to two equivalent Gd, twelve equivalent Ir, and six equivalent B atoms. Both Gd–Gd bond lengths are 3.15 Å. All Gd–Ir bond lengths are 3.17 Å. All Gd–B bond lengths are 3.18 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Gd 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 Gd and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbDyIr2 by Materials Project

DyTbIr2 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. Tb is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Tb–Ir bond lengths are 2.98 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ir by Materials Project

Er3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.84–3.21 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Er–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(BIr)2 by Materials Project

Dy(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Dy is bonded in a 2-coordinate geometry to eight equivalent Ir and ten equivalent B atoms. There are four shorter (3.06 Å) and four longer (3.20 Å) Dy–Ir bond lengths. There are a spread of Dy–B bond distances ranging from 2.98–3.33 Å. Ir is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to five equivalent Dy and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Ir by Materials Project

Sc2Ir crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Sc–Ir bond lengths are 2.73 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to four equivalent Ir atoms. There are two shorter (2.80 Å) and two longer (3.15 Å) Sc–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(Si5Ir2)2 by Materials Project

Dy5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to twelve Si+3.20- atoms to form distorted DySi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent DySi8 hexagonal bipyramids, faces with two equivalent DySi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.92 Å) and four longer (3.27 Å) Dy–Si bond lengths. In the second Dy3+ site, Dy3+ is bonded to eight Si+3.20- atoms to form distorted DySi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent DySi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Dy–Si bond distances ranging from 2.91–3.03 Å. In the third Dy3+ site, Dy3+ is bonded in a distorted q4 geometry to ten Si+3.20- atoms. There are eight shorter (3.20 Å) and two longer (3.24 Å) Dy–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 DySi12 cuboctahedra, corners with two equivalent DySi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent DySi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.39–2.50 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 Dy3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.34 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Dy3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.43 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Dy3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Li(IrO4)3 by Materials Project

LiBa4(IrO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Li–O bond distances ranging from 2.14–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.14 Å) and four longer (2.16 Å) Li–O bond lengths. There are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two LiO6 octahedra, and faces with six IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with seven IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.02 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Ba–O bond distances ranging from 2.86–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Ba–O bond distances ranging from 2.87–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ba–O bond distances ranging from 2.81–3.04 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, and faces with five IrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ba–O bond distances ranging from 2.87–3.04 Å. There are five inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ir–O bond distances ranging from 1.93–2.08 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ir–O bond distances ranging from 1.93–2.06 Å. In the third Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ir–O bond distances ranging from 1.93–2.06 Å. In the fourth Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one IrO6 octahedra, corners with two equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ir–O bond distances ranging from 1.94–2.06 Å. In the fifth Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ir–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir5+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGaIr2 by Materials Project

MnIr2Ga is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.65 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.64 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ir by Materials Project

Tb3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.87–3.29 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.78 Å) and one longer (2.88 Å) Tb–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to eight Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Ir2Se3 by Materials Project

Ir2Ge3Se3 is Skutterudite-derived structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ir is bonded to three equivalent Ge and three equivalent Se atoms to form corner-sharing IrGe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Ir–Ge bond lengths are 2.53 Å. All Ir–Se bond lengths are 2.45 Å. Ge is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Ge atoms. There are one shorter (2.47 Å) and one longer (2.99 Å) Ge–Ge bond lengths. Se is bonded in a distorted bent 120 degrees geometry to two equivalent Ir and two equivalent Se atoms. There are one shorter (2.61 Å) and one longer (2.82 Å) Se–Se bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ir by Materials Project

Dy3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Dy–Ir bond distances ranging from 2.86–3.25 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.78 Å) and one longer (2.87 Å) Dy–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGeIr2 by Materials Project

Ir2ZnGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ir2ZnGe ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to one Zn and one Ge atom. The Ir–Zn bond length is 2.55 Å. The Ir–Ge bond length is 2.26 Å. Zn is bonded in a linear geometry to two equivalent Ir atoms. Ge is bonded in a linear geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAsIr by Materials Project

ZrIrAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to six equivalent Ir and four equivalent As atoms. All Zr–Ir bond lengths are 3.06 Å. All Zr–As bond lengths are 2.65 Å. Ir is bonded in a distorted q6 geometry to six equivalent Zr and four equivalent As atoms. All Ir–As bond lengths are 2.65 Å. As is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGeIr by Materials Project

ScIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Ge atoms. There are a spread of Sc–Ir bond distances ranging from 2.93–3.11 Å. There are a spread of Sc–Ge bond distances ranging from 2.84–2.92 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.50–2.53 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSbIr by Materials Project

CeIrSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to six equivalent Ir and six equivalent Sb atoms. There are a spread of Ce–Ir bond distances ranging from 2.96–3.55 Å. There are a spread of Ce–Sb bond distances ranging from 3.19–3.38 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.69–2.89 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnInIr2 by Materials Project

Ir2ZnIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ir2ZnIn ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to one Zn and one In atom. The Ir–Zn bond length is 2.50 Å. The Ir–In bond length is 2.56 Å. Zn is bonded in a linear geometry to two equivalent Ir atoms. In is bonded in a linear geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSbIr by Materials Project

ErIrSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to five equivalent Ir and six equivalent Sb atoms. There are a spread of Er–Ir bond distances ranging from 2.97–3.19 Å. There are a spread of Er–Sb bond distances ranging from 3.16–3.38 Å. Ir is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.67–2.77 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAsIr by Materials Project

ZrIrAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded to four equivalent Ir and six equivalent As atoms to form a mixture of distorted face and corner-sharing ZrAs6Ir4 tetrahedra. All Zr–Ir bond lengths are 2.67 Å. All Zr–As bond lengths are 3.09 Å. Ir is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent As atoms. All Ir–As bond lengths are 2.67 Å. As is bonded in a distorted q6 geometry to six equivalent Zr and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗