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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu(Bi4Ir)3 by Materials Project

IrCuBi6(IrBi3)2 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of one IrBi3 ribbon oriented in the (0, 1, 0) direction and one IrCuBi6 ribbon oriented in the (0, 1, 0) direction. In the IrBi3 ribbon, there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–Bi bond distances ranging from 2.80–2.98 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.78–2.97 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the third Bi site, Bi is bonded in a single-bond geometry to one Ir atom. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Ir atom. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the sixth Bi site, Bi is bonded in a 3-coordinate geometry to three Ir atoms. In the IrCuBi6 ribbon, Ir is bonded in a 9-coordinate geometry to two equivalent Cu and seven Bi atoms. Both Ir–Cu bond lengths are 2.74 Å. There are a spread of Ir–Bi bond distances ranging from 2.82–2.86 Å. Cu is bonded in a 9-coordinate geometry to two equivalent Ir and seven Bi atoms. There are a spread of Cu–Bi bond distances ranging from 2.81–3.01 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ir and one Cu atom. In the second Bi site, Bi is bonded in a 3-coordinate geometry to one Ir and two equivalent Cu atoms. In the third Bi site, Bi is bonded in a single-bond geometry to one Cu atom. In the fourth Bi site, Bi is bonded in a single-bond geometry to one Ir atom. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to two equivalent Ir and one Cu atom. In the sixth Bi site, Bi is bonded in a 3-coordinate geometry to one Ir and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Ir by Materials Project

IrBi4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.85–2.89 Å. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight Bi atoms. There are four shorter (2.88 Å) and four longer (2.90 Å) Ir–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted water-like geometry to two Ir atoms. In the second Bi site, Bi is bonded in a distorted water-like geometry to two Ir atoms. In the third Bi site, Bi is bonded in a distorted water-like geometry to two equivalent Ir atoms. In the fourth Bi site, Bi is bonded in a distorted water-like geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗