Materials Data on Cr2SbAs by Materials Project
Cr2SbAs is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four equivalent Sb3- and two equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing CrSb4As2 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are two shorter (2.64 Å) and two longer (2.68 Å) Cr–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.80 Å) Cr–As bond lengths. In the second Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four equivalent As3- atoms to form CrSb2As4 octahedra that share corners with twelve CrSb4As2 octahedra, edges with six CrSb4As2 octahedra, and faces with two equivalent CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are one shorter (2.64 Å) and one longer (2.67 Å) Cr–Sb bond lengths. There are two shorter (2.63 Å) and two longer (2.64 Å) Cr–As bond lengths. Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms.