Materials Data on ZrMoW by Materials Project

Abstract

ZrWMo is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent W and six equivalent Mo atoms. There are four shorter (3.17 Å) and two longer (3.18 Å) Zr–W bond lengths. There are two shorter (3.17 Å) and four longer (3.18 Å) Zr–Mo bond lengths. W is bonded to six equivalent Zr, two equivalent W, and four equivalent Mo atoms to form WZr6Mo4W2 cuboctahedra that share corners with eight equivalent MoZr6Mo2W4 cuboctahedra, corners with ten equivalent WZr6Mo4W2 cuboctahedra, edges with six equivalent WZr6Mo4W2 cuboctahedra, faces with six equivalent WZr6Mo4W2 cuboctahedra, and faces with twelve equivalent MoZr6Mo2W4 cuboctahedra. Both W–W bond lengths are 2.72 Å. All W–Mo bond lengths are 2.71 Å. Mo is bonded to six equivalent Zr, four equivalent W, and two equivalent Mo atoms to form MoZr6Mo2W4 cuboctahedra that share corners with eight equivalent WZr6Mo4W2 cuboctahedra, corners with ten equivalent MoZr6Mo2W4 cuboctahedra, edges with six equivalent MoZr6Mo2W4 cuboctahedra, faces with six equivalent MoZr6Mo2W4 cuboctahedra, and faces with twelve equivalent WZr6Mo4W2 cuboctahedra. Both Mo–Mo bond lengths are 2.70 Å.