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DOE OSTI2020

Materials Data on Ba(AsRu)2 by Materials Project

BaRu2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.51 Å. Ru2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ru2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba(As3Ru)4 by Materials Project

Ba(RuAs3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent As+1.67- atoms to form BaAs12 cuboctahedra that share faces with eight equivalent RuAs6 octahedra. All Ba–As bond lengths are 3.33 Å. Ru+4.50+ is bonded to six equivalent As+1.67- atoms to form RuAs6 octahedra that share corners with six equivalent RuAs6 octahedra and faces with two equivalent BaAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. All Ru–As bond lengths are 2.49 Å. As+1.67- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent Ru+4.50+, and two equivalent As+1.67- atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) As–As bond lengths.

36 MATERIALS SCIENCE↗