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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd3Ir by Materials Project

IrCd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Cd atoms to form IrCd12 cuboctahedra that share corners with four equivalent IrCd12 cuboctahedra, edges with eight equivalent IrCd12 cuboctahedra, edges with sixteen equivalent CdCd8Ir4 cuboctahedra, faces with four equivalent IrCd12 cuboctahedra, and faces with eight equivalent CdCd8Ir4 cuboctahedra. There are four shorter (2.91 Å) and eight longer (3.02 Å) Ir–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Ir and eight Cd atoms to form distorted CdCd8Ir4 cuboctahedra that share corners with twelve equivalent CdCd8Ir4 cuboctahedra, edges with eight equivalent IrCd12 cuboctahedra, edges with eight equivalent CdCd8Ir4 cuboctahedra, faces with four equivalent IrCd12 cuboctahedra, and faces with ten equivalent CdCd8Ir4 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.02 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a distorted square co-planar geometry to four equivalent Ir and eight equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Ir by Materials Project

IrCd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir is bonded to twelve equivalent Cd atoms to form IrCd12 cuboctahedra that share corners with twelve equivalent IrCd12 cuboctahedra, edges with twenty-four equivalent CdCd8Ir4 cuboctahedra, faces with six equivalent IrCd12 cuboctahedra, and faces with twelve equivalent CdCd8Ir4 cuboctahedra. All Ir–Cd bond lengths are 2.98 Å. Cd is bonded to four equivalent Ir and eight equivalent Cd atoms to form distorted CdCd8Ir4 cuboctahedra that share corners with twelve equivalent CdCd8Ir4 cuboctahedra, edges with eight equivalent IrCd12 cuboctahedra, edges with sixteen equivalent CdCd8Ir4 cuboctahedra, faces with four equivalent IrCd12 cuboctahedra, and faces with fourteen equivalent CdCd8Ir4 cuboctahedra. All Cd–Cd bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd41Ir8 by Materials Project

Ir8Cd41 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Ir–Cd bond distances ranging from 2.73–3.17 Å. In the second Ir site, Ir is bonded in a distorted q6 geometry to ten Cd atoms. There are a spread of Ir–Cd bond distances ranging from 2.76–2.95 Å. There are nine inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to two equivalent Ir and six equivalent Cd atoms. All Cd–Cd bond lengths are 3.07 Å. In the second Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. There are six shorter (3.17 Å) and six longer (3.18 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ir atoms. In the fourth Cd site, Cd is bonded in a distorted bent 150 degrees geometry to two Ir and one Cd atom. In the fifth Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ir atoms. In the sixth Cd site, Cd is bonded in a distorted linear geometry to two Ir and one Cd atom. In the seventh Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ir atoms. In the eighth Cd site, Cd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and one Cd atom. In the ninth Cd site, Cd is bonded in a distorted linear geometry to two Ir atoms.

36 MATERIALS SCIENCE↗