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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La(CuSi)2 by Materials Project

LaCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.17 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.44 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCuSi by Materials Project

LaCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing LaSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. All La–Si bond lengths are 3.20 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.46 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent La3+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CuSi3 by Materials Project

La2CuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to three equivalent Cu and nine Si atoms to form a mixture of edge and face-sharing LaCu3Si9 cuboctahedra. All La–Cu bond lengths are 3.21 Å. There are three shorter (3.21 Å) and six longer (3.24 Å) La–Si bond lengths. Cu is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Cu–Si bond lengths are 2.40 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Si–Si bond lengths are 2.40 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Cu atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms.

36 MATERIALS SCIENCE↗