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DOE OSTI2020

Materials Data on Ca3Ga3Ir2 by Materials Project

Ca3Ir2Ga3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to three equivalent Ir and seven Ga atoms. There are a spread of Ca–Ir bond distances ranging from 3.06–3.22 Å. There are a spread of Ca–Ga bond distances ranging from 3.13–3.46 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ir and five Ga atoms. There are two shorter (3.16 Å) and two longer (3.38 Å) Ca–Ir bond lengths. There are a spread of Ca–Ga bond distances ranging from 2.96–3.41 Å. Ir is bonded in a 4-coordinate geometry to five Ca and four Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.50–2.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ir atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2IrO4 by Materials Project

Sr2IrO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one OSr4O trigonal bipyramid and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.46–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.67 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.20 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.97 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.85 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.87 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.82 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.09 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.07 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one OSr4O trigonal bipyramid and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.41–2.80 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.77 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.92 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.52 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.80 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.88 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.74 Å. There are eight inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ir–O bond distances ranging from 1.83–2.02 Å. In the second Ir4+ site, Ir4+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Ir–O bond distances ranging from 1.90–2.02 Å. In the third Ir4+ site, Ir4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.92 Å) Ir–O bond length. In the fourth Ir4+ site, Ir4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ir–O bond distances ranging from 1.90–1.99 Å. In the fifth Ir4+ site, Ir4+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Ir–O bond distances ranging from 1.89–2.08 Å. In the sixth Ir4+ site, Ir4+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Ir–O bond distances ranging from 1.95–2.13 Å. In the seventh Ir4+ site, Ir4+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Ir–O bond distances ranging from 1.81–2.00 Å. In the eighth Ir4+ site, Ir4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.93 Å) Ir–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ir4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ir4+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ atoms to form distorted OSr4 trigonal pyramids that share a cornercorner with one OSr4O trigonal bipyramid and an edgeedge with one OSr3Ir tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one O2- atom. The O–O bond length is 1.51 Å. In the eighth O2- site, O2- is bonded to three Sr2+ and one Ir4+ atom to form distorted OSr3Ir trigonal pyramids that share a cornercorner with one OSr4O trigonal bipyramid, an edgeedge with one OSr3Ir tetrahedra, and an edgeedge with one OSr3Ir trigonal pyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ir4+ atom. In the tenth O2- site, O2- is bonded to three Sr2+ and one Ir4+ atom to form distorted OSr3Ir tetrahedra that share a cornercorner with one OSr3Ir tetrahedra, corners with two equivalent OSr4O trigonal bipyramids, and an edgeedge with one OSr4 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ir4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Ir4+ atoms. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one Ir4+ atom to form distorted OSr3Ir tetrahedra that share a cornercorner with one OSr3Ir tetrahedra, a cornercorner with one OSr4O trigonal bipyramid, a cornercorner with one OSr3Ir trigonal pyramid, and an edgeedge with one OSr3Ir trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one O2- atom. The O–O bond length is 1.50 Å. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Ir4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one O2- atom. In the eighteenth O2- site, O2- is bonded to four Sr2+ and one O2- atom to form distorted OSr4O trigonal bipyramids that share a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one SrO6 pentagonal pyramid, corners with three OSr3Ir tetrahedra, and corners with three OSr3Ir trigonal pyramids. The O–O bond length is 1.51 Å. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one O2- atom. The O–O bond length is 1.50 Å. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one Ir4+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one O2- atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ir4+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ir4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Ir4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ir4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one O2- atom. In the thirty-first O2- site, O2- is bonded to three Sr2+ and one Ir4+ atom to form OSr3Ir trigonal pyramids that share a cornercorner with one OSr3Ir tetrahedra, a cornercorner with one OSr4O trigonal bipyramid, and an edgeedge with one OSr3Ir trigonal pyramid. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa(GeIr)4 by Materials Project

CaLa(IrGe)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Ge atoms. All Ca–Ir bond lengths are 3.38 Å. All Ca–Ge bond lengths are 3.25 Å. La is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Ge atoms. All La–Ir bond lengths are 3.38 Å. All La–Ge bond lengths are 3.27 Å. Ir is bonded to two equivalent Ca, two equivalent La, and four Ge atoms to form a mixture of distorted edge, corner, and face-sharing IrCa2La2Ge4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.50 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(Ge4Ir)4 by Materials Project

Ba3(IrGe4)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to two equivalent Ir and sixteen Ge atoms. Both Ba–Ir bond lengths are 3.65 Å. There are a spread of Ba–Ge bond distances ranging from 3.53–3.58 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ir and sixteen Ge atoms. All Ba–Ir bond lengths are 3.87 Å. There are eight shorter (3.61 Å) and eight longer (3.74 Å) Ba–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three Ba and six Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Ba, two equivalent Ir, and two Ge atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrClOF6 by Materials Project

(IrF6)2O2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chlorine molecules, four oxygen molecules, and eight IrF6 clusters. In each IrF6 cluster, Ir is bonded in an octahedral geometry to six F atoms. There are a spread of Ir–F bond distances ranging from 1.88–1.90 Å. There are six 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. In the fourth F site, F is bonded in a single-bond geometry to one Ir atom. In the fifth F site, F is bonded in a single-bond geometry to one Ir atom. In the sixth F site, F is bonded in a single-bond geometry to one Ir atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIrPt by Materials Project

CeIrPt is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Ir and six equivalent Pt atoms. There are four shorter (3.17 Å) and two longer (3.19 Å) Ce–Ir bond lengths. All Ce–Pt bond lengths are 3.20 Å. Ir is bonded to six equivalent Ce, two equivalent Ir, and four equivalent Pt atoms to form IrCe6Ir2Pt4 cuboctahedra that share corners with eight equivalent PtCe6Ir4Pt2 cuboctahedra, corners with ten equivalent IrCe6Ir2Pt4 cuboctahedra, edges with six equivalent IrCe6Ir2Pt4 cuboctahedra, faces with six equivalent IrCe6Ir2Pt4 cuboctahedra, and faces with twelve equivalent PtCe6Ir4Pt2 cuboctahedra. Both Ir–Ir bond lengths are 2.74 Å. All Ir–Pt bond lengths are 2.72 Å. Pt is bonded to six equivalent Ce, four equivalent Ir, and two equivalent Pt atoms to form PtCe6Ir4Pt2 cuboctahedra that share corners with eight equivalent IrCe6Ir2Pt4 cuboctahedra, corners with ten equivalent PtCe6Ir4Pt2 cuboctahedra, edges with six equivalent PtCe6Ir4Pt2 cuboctahedra, faces with six equivalent PtCe6Ir4Pt2 cuboctahedra, and faces with twelve equivalent IrCe6Ir2Pt4 cuboctahedra. Both Pt–Pt bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrOsRu by Materials Project

OsRuIr is Copper-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Os is bonded to six equivalent Os, three equivalent Ru, and three equivalent Ir atoms to form OsIr3Os6Ru3 cuboctahedra that share corners with three equivalent RuIr3Os3Ru6 cuboctahedra, corners with three equivalent IrIr6Os3Ru3 cuboctahedra, corners with six equivalent OsIr3Os6Ru3 cuboctahedra, edges with six equivalent OsIr3Os6Ru3 cuboctahedra, edges with nine equivalent RuIr3Os3Ru6 cuboctahedra, edges with nine equivalent IrIr6Os3Ru3 cuboctahedra, faces with six equivalent OsIr3Os6Ru3 cuboctahedra, faces with six equivalent RuIr3Os3Ru6 cuboctahedra, and faces with six equivalent IrIr6Os3Ru3 cuboctahedra. All Os–Os bond lengths are 2.73 Å. All Os–Ru bond lengths are 2.67 Å. All Os–Ir bond lengths are 2.75 Å. Ru is bonded to three equivalent Os, six equivalent Ru, and three equivalent Ir atoms to form RuIr3Os3Ru6 cuboctahedra that share corners with three equivalent OsIr3Os6Ru3 cuboctahedra, corners with three equivalent IrIr6Os3Ru3 cuboctahedra, corners with six equivalent RuIr3Os3Ru6 cuboctahedra, edges with six equivalent RuIr3Os3Ru6 cuboctahedra, edges with nine equivalent OsIr3Os6Ru3 cuboctahedra, edges with nine equivalent IrIr6Os3Ru3 cuboctahedra, faces with six equivalent OsIr3Os6Ru3 cuboctahedra, faces with six equivalent RuIr3Os3Ru6 cuboctahedra, and faces with six equivalent IrIr6Os3Ru3 cuboctahedra. All Ru–Ru bond lengths are 2.73 Å. All Ru–Ir bond lengths are 2.76 Å. Ir is bonded to three equivalent Os, three equivalent Ru, and six equivalent Ir atoms to form IrIr6Os3Ru3 cuboctahedra that share corners with three equivalent OsIr3Os6Ru3 cuboctahedra, corners with three equivalent RuIr3Os3Ru6 cuboctahedra, corners with six equivalent IrIr6Os3Ru3 cuboctahedra, edges with six equivalent IrIr6Os3Ru3 cuboctahedra, edges with nine equivalent OsIr3Os6Ru3 cuboctahedra, edges with nine equivalent RuIr3Os3Ru6 cuboctahedra, faces with six equivalent OsIr3Os6Ru3 cuboctahedra, faces with six equivalent RuIr3Os3Ru6 cuboctahedra, and faces with six equivalent IrIr6Os3Ru3 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIrOs by Materials Project

CeOsIr is Cubic Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Os and six equivalent Ir atoms. There are four shorter (3.18 Å) and two longer (3.24 Å) Ce–Os bond lengths. There are four shorter (3.07 Å) and two longer (3.28 Å) Ce–Ir bond lengths. Os is bonded to six equivalent Ce, two equivalent Os, and four equivalent Ir atoms to form OsCe6Ir4Os2 cuboctahedra that share corners with eight equivalent IrCe6Ir2Os4 cuboctahedra, corners with ten equivalent OsCe6Ir4Os2 cuboctahedra, edges with six equivalent OsCe6Ir4Os2 cuboctahedra, faces with six equivalent OsCe6Ir4Os2 cuboctahedra, and faces with twelve equivalent IrCe6Ir2Os4 cuboctahedra. Both Os–Os bond lengths are 2.56 Å. All Os–Ir bond lengths are 2.73 Å. Ir is bonded to six equivalent Ce, four equivalent Os, and two equivalent Ir atoms to form IrCe6Ir2Os4 cuboctahedra that share corners with eight equivalent OsCe6Ir4Os2 cuboctahedra, corners with ten equivalent IrCe6Ir2Os4 cuboctahedra, edges with six equivalent IrCe6Ir2Os4 cuboctahedra, faces with six equivalent IrCe6Ir2Os4 cuboctahedra, and faces with twelve equivalent OsCe6Ir4Os2 cuboctahedra. Both Ir–Ir bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiIr2 by Materials Project

Ir2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 3-coordinate geometry to five equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.47–2.91 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to five equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.41–2.93 Å. Si is bonded in a 10-coordinate geometry to ten Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ge3Ir2 by Materials Project

Tb3Ir2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 11-coordinate geometry to four equivalent Ir and seven Ge atoms. There are a spread of Tb–Ir bond distances ranging from 3.00–3.29 Å. There are a spread of Tb–Ge bond distances ranging from 3.03–3.28 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to four equivalent Ir and five Ge atoms. All Tb–Ir bond lengths are 3.10 Å. There are a spread of Tb–Ge bond distances ranging from 3.03–3.14 Å. Ir is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.50–2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThIrOs by Materials Project

ThOsIr is Cubic Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to six equivalent Os and six equivalent Ir atoms. There are four shorter (3.23 Å) and two longer (3.24 Å) Th–Os bond lengths. There are four shorter (3.12 Å) and two longer (3.31 Å) Th–Ir bond lengths. Os is bonded to six equivalent Th, two equivalent Os, and four equivalent Ir atoms to form OsTh6Ir4Os2 cuboctahedra that share corners with eight equivalent IrTh6Ir2Os4 cuboctahedra, corners with ten equivalent OsTh6Ir4Os2 cuboctahedra, edges with six equivalent OsTh6Ir4Os2 cuboctahedra, faces with six equivalent OsTh6Ir4Os2 cuboctahedra, and faces with twelve equivalent IrTh6Ir2Os4 cuboctahedra. Both Os–Os bond lengths are 2.61 Å. All Os–Ir bond lengths are 2.76 Å. Ir is bonded to six equivalent Th, four equivalent Os, and two equivalent Ir atoms to form IrTh6Ir2Os4 cuboctahedra that share corners with eight equivalent OsTh6Ir4Os2 cuboctahedra, corners with ten equivalent IrTh6Ir2Os4 cuboctahedra, edges with six equivalent IrTh6Ir2Os4 cuboctahedra, faces with six equivalent IrTh6Ir2Os4 cuboctahedra, and faces with twelve equivalent OsTh6Ir4Os2 cuboctahedra. Both Ir–Ir bond lengths are 2.77 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 3.24 Å. All Y–Si bond lengths are 3.25 Å. Ir is bonded in a 9-coordinate geometry to four equivalent Y, one Ir, and four equivalent Si atoms. The Ir–Ir bond length is 2.61 Å. All Ir–Si bond lengths are 2.40 Å. Si is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(GaIr)4 by Materials Project

Sr3(IrGa)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Ir and four equivalent Ga atoms. All Sr–Ir bond lengths are 3.24 Å. All Sr–Ga bond lengths are 3.21 Å. Ir is bonded in a 4-coordinate geometry to three equivalent Sr, three equivalent Ir, and four equivalent Ga atoms. All Ir–Ir bond lengths are 2.81 Å. There are one shorter (2.45 Å) and three longer (2.60 Å) Ir–Ga bond lengths. Ga is bonded in a 7-coordinate geometry to three equivalent Sr and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2SnIr2 by Materials Project

U2Ir2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent Ir and four equivalent Sn atoms. There are two shorter (2.77 Å) and four longer (2.94 Å) U–Ir bond lengths. All U–Sn bond lengths are 3.36 Å. Ir is bonded in a 6-coordinate geometry to six equivalent U, one Ir, and two equivalent Sn atoms. The Ir–Ir bond length is 2.90 Å. Both Ir–Sn bond lengths are 3.00 Å. Sn is bonded to eight equivalent U and four equivalent Ir atoms to form a mixture of corner and face-sharing SnU8Ir4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Ir by Materials Project

IrAl3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve equivalent Al atoms to form face-sharing IrAl12 cuboctahedra. All Ir–Al bond lengths are 2.66 Å. In the second Ir site, Ir is bonded to twelve equivalent Al atoms to form a mixture of distorted face and edge-sharing IrAl12 cuboctahedra. There are four shorter (2.66 Å) and eight longer (2.81 Å) Ir–Al bond lengths. Al is bonded in a 4-coordinate geometry to four Ir and seven equivalent Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbIrXeF12 by Materials Project

XeIrSbF12 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four XeIrSbF12 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.30 Å) Xe–F bond lengths. Ir is bonded to six F atoms to form IrF6 octahedra that share a cornercorner with one SbF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ir–F bond distances ranging from 1.87–2.03 Å. Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one IrF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are five shorter (1.90 Å) and one longer (2.14 Å) Sb–F bond lengths. There are twelve inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Xe and one Ir atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Ir and one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Ir atom. In the tenth F site, F is bonded in a single-bond geometry to one Ir atom. In the eleventh F site, F is bonded in a single-bond geometry to one Ir atom. In the twelfth F site, F is bonded in a single-bond geometry to one Ir atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Separation of infrared and bulk in thermal QCD

A new thermal regime of QCD, featuring decoupled scale-invariant infrared glue, has been proposed to exist both in pure-glue (N f =0) and “real-world” (N f =2+1 at physical quark masses) QCD. In this IR phase, elementary degrees of freedom flood the infrared, forming a distinct component independent from the bulk. This behavior necessitates non-analyticities in the theory. In pure-glue QCD, such non-analyticities have been shown to arise via Anderson-like mobility edges in Dirac spectra (λ IR = 0, ±λ A ≠ 0), as manifested in the dimension function d IR (λ). Here, we present the first evidence, based on lattice QCD calculation at a=0.105 fm, that this mechanism is also at work in real-world QCD, thus supporting the existence of the proposed IR regime in nature. An important aspect of our results is that, while at T = 234 MeV we find a dimensional jump between zero modes and lowest near-zero modes very close to unity (d IR = 3 to d IR ≃ 2), similar to the IR phase of pure-glue QCD, at T = 187 MeV we observe a continuous λ-dependence. This suggests that thermal states just above the chiral crossover are non-analytically (in T) connected to thermal state at T = 234 MeV, supporting the key original proposition that the transition into the IR regime occurs at a temperature strictly above the chiral crossover.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Processing iridium foil targets for the production of radioplatinum isotopes

Dissolving noble metals remains challenging because of their high reduction potentials and tendency to passivate as oxides. This barrier is acute for iridium metal targets used to produce platinum radioisotopes, where post-irradiation processing is costly and hazardous with conventional routes. Here, we report a rapid alkali-fusion method that converts Ir metal directly into chloride media compatible with downstream separations. In the process, an Ir foil is fused with Na 2 O 2 and KCl at temperatures above the KCl melting point; the molten salt enhances heat transfer and facilitates O 2− /Na + transport to the Ir surface, overcoming Ir's oxidation resistance. The fused cake is then cooled and leached in 10 M HCl, yielding Ir in solution without specialized microwave digestion or HF. Pt separation from bulk Ir was evaluated using extraction-chromatography resins. A newly formulated ionic-liquid resin containing Cyphos IL 104 (E104) was compared with two commercial resins (TrisKem TK200 and TK201). All resins achieved >90 % Ir recovery. Pt co-recovery depended on resin chemistry: TK200 recovered 85.9 % Pt, TK201 recovered 54.1 % Pt, and E104 recovered 72.9 % Pt. This study introduces a fast, scalable dissolution route for solid Ir targets and demonstrates resin choices that tune Ir/Pt separation, lowering the barrier to routine production and purification of Pt radioisotopes.

07 ISOTOPE AND RADIATION SOURCES↗