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DOE OSTI2020

Materials Data on ThB2Ir3 by Materials Project

ThIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to two equivalent Th, twelve equivalent Ir, and six equivalent B atoms. Both Th–Th bond lengths are 3.25 Å. All Th–Ir bond lengths are 3.19 Å. All Th–B bond lengths are 3.17 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Th and four equivalent B atoms. All Ir–B bond lengths are 2.27 Å. B is bonded in a 6-coordinate geometry to three equivalent Th and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UB2Ir3 by Materials Project

UIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U, twelve equivalent Ir, and six equivalent B atoms. Both U–U bond lengths are 3.15 Å. All U–Ir bond lengths are 3.16 Å. All U–B bond lengths are 3.16 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent U and four equivalent B atoms. All Ir–B bond lengths are 2.23 Å. B is bonded in a 6-coordinate geometry to three equivalent U and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbIr by Materials Project

IrMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded to four equivalent Ir and six equivalent Sb atoms to form a mixture of distorted corner and face-sharing MnSb6Ir4 tetrahedra. All Mn–Ir bond lengths are 2.65 Å. All Mn–Sb bond lengths are 3.06 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Ir–Sb bond lengths are 2.65 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Mn and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSiIr by Materials Project

YbIrSi 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 six equivalent Si atoms. There are a spread of Yb–Ir bond distances ranging from 2.95–3.01 Å. There are a spread of Yb–Si bond distances ranging from 2.97–3.31 Å. Ir is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.44–2.52 Å. Si is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGeIr by Materials Project

LuIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Ge atoms. There are a spread of Lu–Ir bond distances ranging from 3.00–3.22 Å. There are a spread of Lu–Ge bond distances ranging from 2.92–2.99 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.54–2.60 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSbIr by Materials Project

SmIrSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to six equivalent Ir and six equivalent Sb atoms. There are a spread of Sm–Ir bond distances ranging from 3.06–3.55 Å. There are a spread of Sm–Sb bond distances ranging from 3.20–3.38 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.69–2.80 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(SiIr)4 by Materials Project

Ca3(IrSi)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Si atoms. All Ca–Ir bond lengths are 3.07 Å. All Ca–Si bond lengths are 3.06 Å. Ir is bonded in a 7-coordinate geometry to three equivalent Ca and four equivalent Si atoms. There are one shorter (2.30 Å) and three longer (2.45 Å) Ir–Si bond lengths. Si is bonded in a 7-coordinate geometry to three equivalent Ca and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSnIr by Materials Project

IrMnSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to six equivalent Ir and four equivalent Sn atoms. All Mn–Ir bond lengths are 3.07 Å. All Mn–Sn bond lengths are 2.66 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Mn and four equivalent Sn atoms. All Ir–Sn bond lengths are 2.66 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAl2Ir by Materials Project

LiIrAl2 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 Al atoms. All Li–Ir bond lengths are 3.02 Å. All Li–Al bond lengths are 2.62 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Al atoms. All Ir–Al bond lengths are 2.62 Å. Al 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 CeB2Ir3 by Materials Project

CeIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce, twelve equivalent Ir, and six equivalent B atoms. Both Ce–Ce bond lengths are 3.20 Å. All Ce–Ir bond lengths are 3.17 Å. All Ce–B bond lengths are 3.16 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrB2Ir3 by Materials Project

PrIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to two equivalent Pr, twelve equivalent Ir, and six equivalent B atoms. Both Pr–Pr bond lengths are 3.18 Å. All Pr–Ir bond lengths are 3.19 Å. All Pr–B bond lengths are 3.20 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSn2Ir by Materials Project

CaIrSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to three equivalent Ir and ten equivalent Sn atoms. There are one shorter (3.06 Å) and two longer (3.24 Å) Ca–Ir bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.26–3.54 Å. Ir is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Sn atoms. There are two shorter (2.76 Å) and four longer (2.78 Å) Ir–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to five equivalent Ca and three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BIr)2 by Materials Project

Ba(IrB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent B atoms. All Ba–Ir bond lengths are 3.50 Å. All Ba–B bond lengths are 3.50 Å. Ir is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent B atoms. All Ir–B bond lengths are 2.13 Å. B is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePIr by Materials Project

CeIrP is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ce is bonded to six equivalent Ir and six equivalent P atoms to form a mixture of edge and face-sharing CeP6Ir6 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.13 Å) Ce–Ir bond lengths. There are four shorter (3.08 Å) and two longer (3.17 Å) Ce–P bond lengths. Ir is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent P atoms. There are two shorter (2.36 Å) and one longer (2.38 Å) Ir–P bond lengths. P is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPIr by Materials Project

SrIrP crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent P atoms. There are one shorter (3.20 Å) and three longer (3.31 Å) Sr–Ir bond lengths. There are one shorter (3.10 Å) and three longer (3.25 Å) Sr–P bond lengths. Ir is bonded in a 7-coordinate geometry to four equivalent Sr and three equivalent P atoms. All Ir–P bond lengths are 2.30 Å. P is bonded in a 7-coordinate geometry to four equivalent Sr and three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BIr)2 by Materials Project

Ca(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.05 Å) and four longer (3.29 Å) Ca–Ir bond lengths. There are two shorter (3.00 Å) and four longer (3.15 Å) Ca–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.16 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Ca and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(BIr)2 by Materials Project

Y(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Y is bonded in a 2-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.05 Å) and four longer (3.25 Å) Y–Ir bond lengths. There are two shorter (2.97 Å) and four longer (3.15 Å) Y–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.19 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Y and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaIrO6 by Materials Project

Sr2CaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ir–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Sr, one Ca, and one Ir atom to form distorted corner-sharing OSr2CaIr tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom.

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