Materials Data on CoAsS by Materials Project

Abstract

CoAsS is Spinel-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form CoAs3S3 octahedra that share corners with twelve equivalent CoAs3S3 octahedra, corners with three equivalent AsCo3S tetrahedra, and corners with three equivalent SCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are one shorter (2.36 Å) and two longer (2.37 Å) Co–As bond lengths. There are two shorter (2.28 Å) and one longer (2.29 Å) Co–S bond lengths. As1- is bonded to three equivalent Co3+ and one S2- atom to form AsCo3S tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent AsCo3S tetrahedra, and corners with nine equivalent SCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 77–80°. The As–S bond length is 2.32 Å. S2- is bonded to three equivalent Co3+ and one As1- atom to form SCo3As tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent SCo3As tetrahedra, and corners with nine equivalent AsCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 77–81°.