Results for “Zr3Pb” | Engineering Papers

DOE OSTI2020

Materials Data on Zr3Pb(O2F3)2 by Materials Project

Zr3Pb(O2F3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. All Zr–O bond lengths are 2.17 Å. All Zr–F bond lengths are 2.21 Å. Pb2+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.58 Å. O2- is bonded to three equivalent Zr4+ and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OZr3Pb tetrahedra. F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr3Pb by Materials Project

Zr3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Pb atoms to form distorted ZrZr8Pb4 cuboctahedra that share corners with twelve equivalent ZrZr8Pb4 cuboctahedra, edges with eight equivalent ZrZr8Pb4 cuboctahedra, edges with eight equivalent PbZr12 cuboctahedra, faces with four equivalent PbZr12 cuboctahedra, and faces with ten equivalent ZrZr8Pb4 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.27 Å) Zr–Zr bond lengths. All Zr–Pb bond lengths are 3.27 Å. In the second Zr site, Zr is bonded in a square co-planar geometry to eight equivalent Zr and four equivalent Pb atoms. All Zr–Pb bond lengths are 3.11 Å. Pb is bonded to twelve Zr atoms to form PbZr12 cuboctahedra that share corners with four equivalent PbZr12 cuboctahedra, edges with eight equivalent PbZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Pb4 cuboctahedra, faces with four equivalent PbZr12 cuboctahedra, and faces with eight equivalent ZrZr8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗