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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeSi2Ir3 by Materials Project

CeIr3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to two equivalent Ce, twelve Ir, and six equivalent Si atoms. Both Ce–Ce bond lengths are 3.65 Å. There are a spread of Ce–Ir bond distances ranging from 3.15–3.56 Å. There are a spread of Ce–Si bond distances ranging from 3.17–3.36 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Si atoms. All Ir–Si bond lengths are 2.47 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Si atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Ir–Si bond lengths. Si is bonded in a 10-coordinate geometry to three equivalent Ce and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSiIr by Materials Project

CeIrSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Si atoms. There are three shorter (3.03 Å) and one longer (3.42 Å) Ce–Ir bond lengths. All Ce–Si bond lengths are 3.21 Å. Ir is bonded in a 3-coordinate geometry to four equivalent Ce and three equivalent Si atoms. All Ir–Si bond lengths are 2.34 Å. Si is bonded in a 3-coordinate geometry to four equivalent Ce and three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SiIr)2 by Materials Project

CeIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.16 Å) and four longer (3.29 Å) Ce–Ir bond lengths. There are four shorter (3.19 Å) and four longer (3.20 Å) Ce–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce and five Si atoms. There are one shorter (2.41 Å) and four longer (2.43 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded to four equivalent Ce and four equivalent Si atoms to form a mixture of distorted edge and face-sharing IrCe4Si4 tetrahedra. All Ir–Si bond lengths are 2.45 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Ir atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SiIr)2 by Materials Project

CeIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Ce–Ir bond lengths are 3.26 Å. All Ce–Si bond lengths are 3.15 Å. Ir is bonded to four equivalent Ce and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing IrCe4Si4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSi2Ir3 by Materials Project

CeIr3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to twelve equivalent Ir and six equivalent Si atoms. All Ce–Ir bond lengths are 3.36 Å. All Ce–Si bond lengths are 3.22 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent Si atoms. All Ir–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSi3Ir by Materials Project

CeIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are one shorter (3.35 Å) and four longer (3.37 Å) Ce–Ir bond lengths. There are eight shorter (3.10 Å) and four longer (3.39 Å) Ce–Si bond lengths. Ir is bonded in a 5-coordinate geometry to five equivalent Ce and five Si atoms. There are one shorter (2.37 Å) and four longer (2.38 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ce, two equivalent Ir, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Si5Ir3 by Materials Project

Ce2Ir3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.00–3.27 Å. There are two inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.46 Å) and two longer (2.62 Å) Ir–Si bond lengths. In the second Ir+4.67+ site, Ir+4.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.36–2.46 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ir+4.67+ atoms. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Ce3+, three Ir+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.54 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, three Ir+4.67+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SiIr)2 by Materials Project

CeIr2Si2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight Ir and eight equivalent Si atoms. There are four shorter (3.24 Å) and four longer (3.26 Å) Ce–Ir bond lengths. There are four shorter (3.27 Å) and four longer (3.31 Å) Ce–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. The Ir–Ir bond length is 2.65 Å. All Ir–Si bond lengths are 2.42 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. All Ir–Si bond lengths are 2.42 Å. Si is bonded in a 4-coordinate geometry to four equivalent Ce and four Ir atoms.

36 MATERIALS SCIENCE↗