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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on IrC4 by Materials Project

IrC4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ir4+ is bonded in a 8-coordinate geometry to eight C1- atoms. There are a spread of Ir–C bond distances ranging from 2.11–2.27 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form a mixture of corner and edge-sharing CIr2C2 tetrahedra. There is one shorter (1.50 Å) and one longer (1.51 Å) C–C bond length. In the second C1- site, C1- is bonded to two equivalent Ir4+ and two equivalent C1- atoms to form a mixture of distorted corner and edge-sharing CIr2C2 tetrahedra. In the third C1- site, C1- is bonded to two equivalent Ir4+ and two equivalent C1- atoms to form a mixture of corner and edge-sharing CIr2C2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrC4 by Materials Project

IrC4 is lead oxide-like structured and crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Ir4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C1- atoms. All Ir–C bond lengths are 2.19 Å. C1- is bonded to one Ir4+ and three equivalent C1- atoms to form distorted corner-sharing CIrC3 tetrahedra. There is one shorter (1.42 Å) and two longer (1.47 Å) C–C bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrC4 by Materials Project

IrC4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with four equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ir–C bond distances ranging from 2.08–2.46 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two equivalent C1- atoms to form CIr2C2 tetrahedra that share corners with two equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 79–83°. There is one shorter (1.47 Å) and one longer (1.48 Å) C–C bond length. In the second C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra that share corners with five equivalent IrC6 octahedra and corners with nine CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 59–77°. The C–C bond length is 1.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrC4 by Materials Project

IrC4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ir4+ is bonded in a 1-coordinate geometry to sixteen equivalent C1- atoms. All Ir–C bond lengths are 2.88 Å. C1- is bonded in a 3-coordinate geometry to four equivalent Ir4+ and three equivalent C1- atoms. There is one shorter (1.39 Å) and two longer (1.45 Å) C–C bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrC4 by Materials Project

IrC(C)3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction and two IrC sheets oriented in the (0, 0, 1) direction. In each C sheet, C1- is bonded in a trigonal planar geometry to three equivalent C1- atoms. All C–C bond lengths are 1.41 Å. In each IrC sheet, there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded in a distorted hexagonal planar geometry to six equivalent C1- atoms. There are four shorter (2.53 Å) and two longer (2.56 Å) Ir–C bond lengths. In the second Ir4+ site, Ir4+ is bonded in a distorted hexagonal planar geometry to six equivalent C1- atoms. There are two shorter (2.53 Å) and four longer (2.54 Å) Ir–C bond lengths. C1- is bonded in a distorted single-bond geometry to six Ir4+ and one C1- atom. The C–C bond length is 1.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrC by Materials Project

IrC is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir4+ is bonded to four equivalent C4- atoms to form corner-sharing IrC4 tetrahedra. All Ir–C bond lengths are 2.01 Å. C4- is bonded to four equivalent Ir4+ atoms to form corner-sharing CIr4 tetrahedra.

36 MATERIALS SCIENCE↗