Materials Data on ZrCrW by Materials Project

Abstract

ZrWCr crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent W, and six equivalent Cr atoms. There are two shorter (3.20 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are four shorter (3.06 Å) and two longer (3.08 Å) Zr–W bond lengths. There are two shorter (3.04 Å) and four longer (3.11 Å) Zr–Cr bond lengths. W is bonded to six equivalent Zr, two equivalent W, and four equivalent Cr atoms to form distorted WZr6Cr4W2 cuboctahedra that share corners with eight equivalent CrZr6Cr2W4 cuboctahedra, corners with ten equivalent WZr6Cr4W2 cuboctahedra, edges with six equivalent WZr6Cr4W2 cuboctahedra, faces with six equivalent WZr6Cr4W2 cuboctahedra, and faces with twelve equivalent CrZr6Cr2W4 cuboctahedra. Both W–W bond lengths are 2.67 Å. All W–Cr bond lengths are 2.62 Å. Cr is bonded to six equivalent Zr, four equivalent W, and two equivalent Cr atoms to form distorted CrZr6Cr2W4 cuboctahedra that share corners with eight equivalent WZr6Cr4W2 cuboctahedra, corners with ten equivalent CrZr6Cr2W4 cuboctahedra, edges with six equivalent CrZr6Cr2W4 cuboctahedra, faces with six equivalent CrZr6Cr2W4 cuboctahedra, and faces with twelve equivalent WZr6Cr4W2 cuboctahedra. Both Cr–Cr bond lengths are 2.60 Å.