Results for “Re-Si-Y” | Engineering Papers

DOE OSTI2020

Materials Data on Y(Re2Si)2 by Materials Project

Y(Re2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to twelve equivalent Re and six equivalent Si atoms. There are four shorter (3.23 Å) and eight longer (3.35 Å) Y–Re bond lengths. There are four shorter (3.02 Å) and two longer (3.05 Å) Y–Si bond lengths. Re is bonded to three equivalent Y, six equivalent Re, and three equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ReY3Re6Si3 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.60–2.83 Å. There are one shorter (2.45 Å) and two longer (2.56 Å) Re–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Re atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Y2Re3Si5 by Materials Project

Y2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.85–3.23 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.47–2.54 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.69 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Y3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Y3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.78 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Y3+, four equivalent Re+4.67+, and two equivalent Si4- atoms. There are one shorter (2.76 Å) and one longer (2.81 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗