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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 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 Eu(BIr)4 by Materials Project

Eu(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Eu is bonded in a 4-coordinate geometry to four equivalent B atoms. All Eu–B bond lengths are 2.92 Å. Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.17 Å. B is bonded in a 6-coordinate geometry to one Eu, four equivalent Ir, and one B atom. The B–B bond length is 1.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(BIr)2 by Materials Project

Eu(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Eu is bonded in a 10-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.08 Å) and four longer (3.34 Å) Eu–Ir bond lengths. There are two shorter (3.04 Å) and four longer (3.16 Å) Eu–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent B atoms. There are two shorter (2.10 Å) and two longer (2.17 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Eu and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7(BIr)12 by Materials Project

Ba7(IrB)12 is alpha Pu-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to one Ir and two equivalent B atoms. The Ba–Ir bond length is 3.14 Å. Both Ba–B bond lengths are 3.15 Å. In the second Ba site, Ba is bonded in a distorted cuboctahedral geometry to six equivalent Ir and six equivalent B atoms. All Ba–Ir bond lengths are 3.58 Å. All Ba–B bond lengths are 3.51 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a 5-coordinate geometry to two Ba and four B atoms. There are two shorter (2.13 Å) and two longer (2.17 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 4-coordinate geometry to three Ba and four Ir atoms. In the second B site, B is bonded in a 5-coordinate geometry to four Ir and one B atom. The B–B bond length is 1.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(BIr)2 by Materials Project

Zn(IrB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.67 Å. All Ir–B bond lengths are 2.16 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent B atoms. All B–B bond lengths are 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BIr)2 by Materials Project

Sr(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.10 Å) and four longer (3.36 Å) Sr–Ir bond lengths. There are two shorter (3.09 Å) and four longer (3.18 Å) Sr–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. There are two shorter (2.12 Å) and two longer (2.17 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Sr and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(BIr)2 by Materials Project

CeIr2B2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.07 Å) and four longer (3.32 Å) Ce–Ir bond lengths. There are two shorter (3.00 Å) and four longer (3.13 Å) Ce–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.19 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Ce and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(BIr)4 by Materials Project

Nd(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent B atoms. All Nd–B bond lengths are 2.93 Å. Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.17 Å. B is bonded in a 6-coordinate geometry to one Nd, four equivalent Ir, and one B atom. The B–B bond length is 1.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(BIr)4 by Materials Project

La(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to eight equivalent Ir and twelve equivalent B atoms. There are four shorter (3.19 Å) and four longer (3.29 Å) La–Ir bond lengths. There are a spread of La–B bond distances ranging from 2.94–3.47 Å. Ir is bonded in a 4-coordinate geometry to two equivalent La and four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.17 Å. B is bonded in a 6-coordinate geometry to three equivalent La, four equivalent Ir, and one B atom. The B–B bond length is 1.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(BIr)4 by Materials Project

Tb(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent B atoms. All Tb–B bond lengths are 2.90 Å. Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.10–2.18 Å. B is bonded in a 6-coordinate geometry to one Tb, four equivalent Ir, and one B atom. The B–B bond length is 1.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(BIr)4 by Materials Project

Y(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to four equivalent B atoms. All Y–B bond lengths are 2.90 Å. Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.10–2.18 Å. B is bonded in a 6-coordinate geometry to one Y, four equivalent Ir, and one B atom. The B–B bond length is 1.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BIr by Materials Project

IrB is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent B3- atoms to form a mixture of distorted face, edge, and corner-sharing IrB6 pentagonal pyramids. All Ir–B bond lengths are 2.22 Å. B3- is bonded to six equivalent Ir3+ atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(BIr)2 by Materials Project

Sm(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sm is bonded in a 2-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.08 Å) and four longer (3.27 Å) Sm–Ir bond lengths. There are two shorter (3.02 Å) and four longer (3.15 Å) Sm–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Sm and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(BIr)4 by Materials Project

Er(IrB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Ir and twelve equivalent B atoms. There are four shorter (2.97 Å) and eight longer (3.21 Å) Er–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Er–B bond lengths. Ir is bonded in a 5-coordinate geometry to three equivalent Er and five equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.22–2.27 Å. B is bonded in a 6-coordinate geometry to three equivalent Er, five equivalent Ir, and one B atom. The B–B bond length is 1.87 Å.

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 YLu(BIr)8 by Materials Project

LuY(IrB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Ir and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.20 Å) Lu–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Lu–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Ir and twelve B atoms. There are four shorter (2.98 Å) and eight longer (3.21 Å) Y–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Y–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Lu, one Y, and five B atoms. There are a spread of Ir–B bond distances ranging from 2.22–2.25 Å. In the second Ir site, Ir is bonded in a 5-coordinate geometry to one Lu, two equivalent Y, and five B atoms. There are four shorter (2.22 Å) and one longer (2.28 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Lu, one Y, five Ir, and one B atom. The B–B bond length is 1.87 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Lu, two equivalent Y, five Ir, and one B atom. The B–B bond length is 1.86 Å.

36 MATERIALS SCIENCE↗