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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y3Bi by Materials Project

Y3Bi is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent Bi atoms to form distorted YY8Bi4 cuboctahedra that share corners with twelve equivalent YY8Bi4 cuboctahedra, edges with eight equivalent BiY12 cuboctahedra, edges with sixteen equivalent YY8Bi4 cuboctahedra, faces with four equivalent BiY12 cuboctahedra, and faces with fourteen equivalent YY8Bi4 cuboctahedra. All Y–Y bond lengths are 3.46 Å. All Y–Bi bond lengths are 3.46 Å. Bi is bonded to twelve equivalent Y atoms to form BiY12 cuboctahedra that share corners with twelve equivalent BiY12 cuboctahedra, edges with twenty-four equivalent YY8Bi4 cuboctahedra, faces with six equivalent BiY12 cuboctahedra, and faces with twelve equivalent YY8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Bi(Ru2O7)2 by Materials Project

Y3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.21 Å) and six longer (2.49 Å) Y–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ru–O bond lengths are 2.02 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Ru–O bond lengths are 2.01 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.51 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OY3Bi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OY2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Ru4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗