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All sourcesNASA NTRSDOE OSTI
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 BaGe3Ir by Materials Project

BaIrGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Ge atoms. There are one shorter (3.61 Å) and four longer (3.62 Å) Ba–Ir bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.38–3.48 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Ba and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.53 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Ba, one Ir, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.84 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Ir, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ge5Ir4 by Materials Project

Ba2Ir4Ge5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to two equivalent Ba, eight Ir, and ten Ge atoms. Both Ba–Ba bond lengths are 3.61 Å. There are a spread of Ba–Ir bond distances ranging from 3.51–3.99 Å. There are a spread of Ba–Ge bond distances ranging from 3.40–3.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to four equivalent Ba and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.43–2.63 Å. In the second Ir site, Ir is bonded in a 5-coordinate geometry to four equivalent Ba and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.39–2.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ba and four Ir atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Ba and four Ir atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Ba and four Ir atoms.

36 MATERIALS SCIENCE↗