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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce(SiAu)2 by Materials Project

CeAu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent AuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent AuSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.28 Å. Au+2.50+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Au–Si bond lengths are 2.58 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Au+2.50+, and one Si4- atom. The Si–Si bond length is 2.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SiAu2)2 by Materials Project

CeAu4Si2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of four CeAu4Si2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to eight Au1- atoms to form distorted edge-sharing CeAu8 hexagonal bipyramids. There are a spread of Ce–Au bond distances ranging from 3.21–3.27 Å. There are four inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.48 Å. In the second Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.51 Å. In the third Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.49 Å. In the fourth Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.52 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to four Au1- and one Si atom. The Si–Si bond length is 2.32 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to four Au1- and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SiAu2)2 by Materials Project

CeAu4Si2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CeAu4Si2 sheets oriented in the (0, 1, 0) direction. Ce4+ is bonded to eight Au1- atoms to form distorted edge-sharing CeAu8 hexagonal bipyramids. There are four shorter (3.26 Å) and four longer (3.27 Å) Ce–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.52 Å. In the second Au1- site, Au1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ and two equivalent Si atoms. Both Au–Si bond lengths are 2.52 Å. Si is bonded in a 5-coordinate geometry to four Au1- and one Si atom. The Si–Si bond length is 2.35 Å.

36 MATERIALS SCIENCE↗