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DOE OSTI2020

Materials Data on Er(SiIr)2 by Materials Project

Er(IrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Er–Ir bond lengths are 3.21 Å. All Er–Si bond lengths are 3.12 Å. Ir is bonded to four equivalent Er and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing IrEr4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(SiIr)2 by Materials Project

DyIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Dy–Ir bond lengths are 3.22 Å. All Dy–Si bond lengths are 3.13 Å. Ir is bonded to four equivalent Dy and four equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing IrDy4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Dy, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SiIr)2 by Materials Project

CeIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Ce–Ir bond lengths are 3.26 Å. All Ce–Si bond lengths are 3.15 Å. Ir is bonded to four equivalent Ce and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing IrCe4Si4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(SiIr)2 by Materials Project

YIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Y–Ir bond lengths are 3.23 Å. All Y–Si bond lengths are 3.13 Å. Ir is bonded to four equivalent Y and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing IrY4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErB2Ir3 by Materials Project

ErIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Er, twelve equivalent Ir, and six equivalent B atoms. Both Er–Er bond lengths are 3.14 Å. All Er–Ir bond lengths are 3.15 Å. All Er–B bond lengths are 3.15 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Er and four equivalent B atoms. All Ir–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2IrO3 by Materials Project

Li2IrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.15 Å) and two longer (2.17 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.15–2.17 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.15 Å) and two longer (2.17 Å) Li–O bond lengths. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.10 Å) and four longer (2.18 Å) Li–O bond lengths. There are five inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Ir–O bond lengths are 2.05 Å. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are five shorter (2.05 Å) and one longer (2.06 Å) Ir–O bond lengths. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. All Ir–O bond lengths are 2.05 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

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Materials Data on LiGa2Ir by Materials Project

LiIrGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to six equivalent Ir and eight equivalent Ga atoms. All Li–Ir bond lengths are 3.05 Å. All Li–Ga bond lengths are 2.64 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Ga atoms. All Ir–Ga bond lengths are 2.64 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5(Si5Ir2)2 by Materials Project

Lu5Ir4Si10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to twelve Si+3.20- atoms to form distorted LuSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent LuSi8 hexagonal bipyramids, faces with two equivalent LuSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.86 Å) and four longer (3.26 Å) Lu–Si bond lengths. In the second Lu3+ site, Lu3+ is bonded to eight Si+3.20- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent LuSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.85–3.03 Å. In the third Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+3.20- atoms. There are a spread of Lu–Si bond distances ranging from 3.16–3.25 Å. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent LuSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one LuSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.49 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 Lu3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.35 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Lu3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.39 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Lu3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrF6 by Materials Project

IrF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four IrF6 clusters. Ir is bonded in an octahedral geometry to six F atoms. All Ir–F bond lengths are 1.88 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ir atom. In the second F site, F is bonded in a single-bond geometry to one Ir atom. In the third F site, F is bonded in a single-bond geometry to one Ir atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(SiIr)2 by Materials Project

TbIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Tb–Ir bond lengths are 3.23 Å. All Tb–Si bond lengths are 3.14 Å. Ir is bonded to four equivalent Tb and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing IrTb4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTmIr2 by Materials Project

TmYIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Tm–Ir bond lengths are 2.96 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Y–Ir bond lengths are 2.96 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(SiIr)2 by Materials Project

Ho(IrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Ho–Ir bond lengths are 3.22 Å. All Ho–Si bond lengths are 3.13 Å. Ir is bonded to four equivalent Ho and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing IrHo4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGeIr by Materials Project

YbIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to four equivalent Ir and five equivalent Ge atoms. There are three shorter (3.02 Å) and one longer (3.07 Å) Yb–Ir bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.00–3.09 Å. Ir is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. There are one shorter (2.54 Å) and three longer (2.55 Å) Ir–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to five equivalent Yb and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(GeIr)2 by Materials Project

Eu(IrGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Ge atoms. All Eu–Ir bond lengths are 3.38 Å. All Eu–Ge bond lengths are 3.26 Å. Ir is bonded to four equivalent Eu and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing IrEu4Ge4 tetrahedra. All Ir–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSi2Ir3 by Materials Project

CeIr3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to twelve equivalent Ir and six equivalent Si atoms. All Ce–Ir bond lengths are 3.36 Å. All Ce–Si bond lengths are 3.22 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent Si atoms. All Ir–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnIrSe2 by Materials Project

IrSnSe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to four equivalent Sn and four equivalent Se atoms. All Ir–Sn bond lengths are 2.92 Å. All Ir–Se bond lengths are 2.92 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Se atoms. All Sn–Se bond lengths are 2.92 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four equivalent Sn and four equivalent Se atoms to form distorted edge-sharing SeSn4Se4 tetrahedra. All Se–Se bond lengths are 2.92 Å. In the second Se site, Se is bonded in a distorted body-centered cubic geometry to four equivalent Ir and four equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrOsW by Materials Project

WOsIr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. W is bonded in a 4-coordinate geometry to four equivalent Os and six equivalent Ir atoms. All W–Os bond lengths are 2.59 Å. All W–Ir bond lengths are 3.00 Å. Os is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Ir atoms. All Os–Ir bond lengths are 2.59 Å. Ir is bonded in a distorted q6 geometry to six equivalent W and four equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNiIr2 by Materials Project

SrIr2Ni is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Ir and six equivalent Ni atoms. All Sr–Ir bond lengths are 2.84 Å. All Sr–Ni bond lengths are 3.28 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ni atoms. All Ir–Ni bond lengths are 2.84 Å. Ni is bonded in a distorted body-centered cubic geometry to six equivalent Sr and eight equivalent Ir atoms.

36 MATERIALS SCIENCE↗