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DOE OSTI2020

Materials Data on Sc11Ir4 by Materials Project

Sc11Ir4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ir clusters and one Sc16Ir7 framework. In each Sc6Ir cluster, Sc is bonded in a single-bond geometry to one Ir atom. The Sc–Ir bond length is 2.66 Å. Ir is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ir7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ir atoms to form a mixture of distorted corner and edge-sharing ScIr4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Ir bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Sc–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2VB2Ir5 by Materials Project

Sc2VIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.81–2.97 Å. There are one shorter (2.67 Å) and two longer (2.84 Å) Sc–B bond lengths. V is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All V–Ir bond lengths are 2.65 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent V, and two equivalent B atoms. Both Ir–B bond lengths are 2.22 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2SiB2Ir5 by Materials Project

Sc2Ir5B2Si crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.78–2.95 Å. There are one shorter (2.63 Å) and two longer (2.80 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent B, and two equivalent Si atoms. Both Ir–B bond lengths are 2.24 Å. Both Ir–Si bond lengths are 2.59 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3B2Ir5 by Materials Project

Hf3Ir5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Hf–Ir bond distances ranging from 2.87–3.02 Å. There are one shorter (2.68 Å) and two longer (2.79 Å) Hf–B bond lengths. In the second Hf site, Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to six Hf and two equivalent B atoms. Both Ir–B bond lengths are 2.30 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent B atoms. All Ir–B bond lengths are 2.31 Å. B is bonded in a 9-coordinate geometry to three equivalent Hf and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2FeB2Ir5 by Materials Project

Sc2FeIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.80–2.95 Å. There are one shorter (2.64 Å) and two longer (2.87 Å) Sc–B bond lengths. Fe is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Fe–Ir bond lengths are 2.62 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.26 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Ir–B bond lengths are 2.21 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.

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DOE OSTI2020

Materials Data on Pu5Ir3 by Materials Project

Pu5Ir3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 4-coordinate geometry to four equivalent Ir atoms. All Pu–Ir bond lengths are 2.94 Å. In the second Pu site, Pu is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Pu–Ir bond distances ranging from 2.89–3.20 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Pu and two equivalent Ir atoms. Both Ir–Ir bond lengths are 2.79 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to ten Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga8BIr4 by Materials Project

Ir4Ga8B crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to eight Ga and one B atom. There are a spread of Ir–Ga bond distances ranging from 2.61–2.65 Å. The Ir–B bond length is 2.17 Å. In the second Ir site, Ir is bonded in a 1-coordinate geometry to eight Ga and one B atom. There are a spread of Ir–Ga bond distances ranging from 2.62–2.67 Å. The Ir–B bond length is 2.14 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four Ir atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Ir atoms. B is bonded in a square co-planar geometry to four Ir atoms.

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DOE OSTI2020

Materials Data on Y2Ge5Ir3 by Materials Project

Y2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of Y–Ir bond distances ranging from 3.13–3.57 Å. There are a spread of Y–Ge bond distances ranging from 2.97–3.37 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Y and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.64 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent Y and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.39–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Y, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to four equivalent Y, three Ir, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ge5Ir3 by Materials Project

La2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of La–Ir bond distances ranging from 3.22–3.56 Å. There are a spread of La–Ge bond distances ranging from 3.06–3.38 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent La and six Ge atoms. There are four shorter (2.56 Å) and two longer (2.76 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent La and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent La, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, three Ir, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba14Ir8(PdO11)3 by Materials Project

Ba14Pd3Ir8O33 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.22 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.40 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.05 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.37 Å. There are twelve inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. All Ir–O bond lengths are 2.05 Å. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.00 Å) and three longer (2.11 Å) Ir–O bond lengths. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.10 Å) Ir–O bond lengths. In the seventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.10 Å) Ir–O bond lengths. In the eighth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.04 Å) and three longer (2.08 Å) Ir–O bond lengths. In the ninth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the tenth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.11 Å) Ir–O bond lengths. In the eleventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.97 Å) and three longer (2.11 Å) Ir–O bond lengths. In the twelfth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.00 Å) and three longer (2.09 Å) Ir–O bond lengths. There are five inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.39 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.37 Å) Pd–O bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.38 Å) Pd–O bond lengths. In the fourth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.35 Å) Pd–O bond lengths. In the fifth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.37 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with eight OBa4IrPd octahedra, edges with two equivalent OBa4Ir2 octahedra, and faces with two equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. In the third O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 33°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with six OBa4Ir2 octahedra, edges with two OBa4IrPd octahedra, and faces with four OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the eighth O2- site, O2- is bonded to four Ba2+, one Ir4+, and one Pd2+ atom to form distorted OBa4IrPd octahedra that share corners with eight OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, and faces with five OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 32–60°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifteenth O2- site, O2- is bonded to four Ba2+, one Ir4+, and one Pd2+ atom to form distorted OBa4IrPd octahedra that share corners with eight OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, and faces with five OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with seven OBa4Ir2 octahedra, edges with two OBa4Ir2 octahedra, and faces with four OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–62°.

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Materials Data on Ir3Rh by Materials Project

Ir3Rh is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Ir and four equivalent Rh atoms to form IrIr8Rh4 cuboctahedra that share corners with twelve equivalent IrIr8Rh4 cuboctahedra, edges with eight equivalent RhIr12 cuboctahedra, edges with sixteen IrIr8Rh4 cuboctahedra, faces with four equivalent RhIr12 cuboctahedra, and faces with fourteen IrIr8Rh4 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å. All Ir–Rh bond lengths are 2.74 Å. In the second Ir site, Ir is bonded to eight equivalent Ir and four equivalent Rh atoms to form IrIr8Rh4 cuboctahedra that share corners with four equivalent IrIr8Rh4 cuboctahedra, corners with eight equivalent RhIr12 cuboctahedra, edges with twenty-four IrIr8Rh4 cuboctahedra, faces with six equivalent RhIr12 cuboctahedra, and faces with twelve IrIr8Rh4 cuboctahedra. All Ir–Rh bond lengths are 2.74 Å. Rh is bonded to twelve Ir atoms to form RhIr12 cuboctahedra that share corners with four equivalent RhIr12 cuboctahedra, corners with eight equivalent IrIr8Rh4 cuboctahedra, edges with eight equivalent RhIr12 cuboctahedra, edges with sixteen equivalent IrIr8Rh4 cuboctahedra, faces with four equivalent RhIr12 cuboctahedra, and faces with fourteen IrIr8Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2ZnB2Ir5 by Materials Project

Mg2Ir5ZnB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to ten Ir and one B atom. There are a spread of Mg–Ir bond distances ranging from 2.79–2.95 Å. The Mg–B bond length is 2.64 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Mg, two equivalent Zn, and two equivalent B atoms. Both Ir–Zn bond lengths are 2.61 Å. Both Ir–B bond lengths are 2.17 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 7-coordinate geometry to one Mg and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ge5Ir3 by Materials Project

Sm2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of Sm–Ir bond distances ranging from 3.16–3.56 Å. There are a spread of Sm–Ge bond distances ranging from 3.00–3.37 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent Sm and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.41–2.54 Å. In the second Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Sm and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.67 Å) Ir–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sm, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, three Ir, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2CoB2Ir5 by Materials Project

Sc2Ir5CoB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.79–2.95 Å. There are one shorter (2.63 Å) and two longer (2.87 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Co, and two equivalent B atoms. Both Ir–Co bond lengths are 2.61 Å. Both Ir–B bond lengths are 2.19 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.26 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2GeB2Ir5 by Materials Project

Sc2Ir5B2Ge crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.79–2.97 Å. There are one shorter (2.63 Å) and two longer (2.82 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent B, and two equivalent Ge atoms. Both Ir–B bond lengths are 2.23 Å. Both Ir–Ge bond lengths are 2.64 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.28 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ge5Ir3 by Materials Project

Tb2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of Tb–Ir bond distances ranging from 3.13–3.54 Å. There are a spread of Tb–Ge bond distances ranging from 2.98–3.36 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Tb and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.66 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent Tb and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.39–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tb, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.68 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, three Ir, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2TiB2Ir5 by Materials Project

Sc2TiIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.81–2.98 Å. There are one shorter (2.69 Å) and two longer (2.83 Å) Sc–B bond lengths. Ti is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ti–Ir bond lengths are 2.66 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Ti, and two equivalent B atoms. Both Ir–B bond lengths are 2.23 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.26 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2MnB2Ir5 by Materials Project

Sc2MnIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.80–2.96 Å. There are one shorter (2.65 Å) and two longer (2.88 Å) Sc–B bond lengths. Mn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.64 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Mn, and two equivalent B atoms. Both Ir–B bond lengths are 2.20 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.27 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.

36 MATERIALS SCIENCE↗