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DOE OSTI2020

Materials Data on LaSi2Ru by Materials Project

LaRuSi2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of La–Si bond distances ranging from 3.06–3.34 Å. Ru5+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.40–2.46 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent La3+, four equivalent Ru5+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to six equivalent La3+, one Ru5+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaSi2Ru3 by Materials Project

LaRu3Si2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La2+ is bonded in a hexagonal planar geometry to six equivalent Si4- atoms. All La–Si bond lengths are 3.29 Å. Ru2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Ru–Si bond lengths are 2.44 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent La2+ and six equivalent Ru2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaSiRu by Materials Project

LaRuSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.20 Å) and one longer (3.71 Å) La–Si bond lengths. Ru2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.44 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent La2+ and four equivalent Ru2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La(SiRu)2 by Materials Project

LaRu2Si2 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 3.31 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.40 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Ru+2.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaSi2Ru3 by Materials Project

LaRu3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La2+ is bonded in a hexagonal planar geometry to six equivalent Si4- atoms. All La–Si bond lengths are 3.30 Å. Ru2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Ru–Si bond lengths are 2.44 Å. Si4- is bonded in a 6-coordinate geometry to three equivalent La2+ and six equivalent Ru2+ atoms.

36 MATERIALS SCIENCE↗