Materials Data on CoNi(AsS)2 by Materials Project

Abstract

CoNi(AsS)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Co2+ is bonded to three As and three S2- atoms to form CoAs3S3 octahedra that share corners with four equivalent CoAs3S3 octahedra, corners with eight equivalent NiAs3S3 octahedra, corners with three AsCoNi2S tetrahedra, and corners with three SCoNi2As tetrahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Co–As bond distances ranging from 2.34–2.37 Å. There are one shorter (2.28 Å) and two longer (2.29 Å) Co–S bond lengths. Ni2+ is bonded to three As and three S2- atoms to form NiAs3S3 octahedra that share corners with four equivalent NiAs3S3 octahedra, corners with eight equivalent CoAs3S3 octahedra, corners with three AsCoNi2S tetrahedra, and corners with three SCoNi2As tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.40 Å) and one longer (2.42 Å) Ni–As bond lengths. There are a spread of Ni–S bond distances ranging from 2.32–2.34 Å. There are two inequivalent As sites. In the first As site, As is bonded to one Co2+, two equivalent Ni2+, and one S2- atom to form distorted AsCoNi2S tetrahedra that share a cornercorner with one CoAs3S3 octahedra, corners with two equivalent NiAs3S3 octahedra, corners with six AsCoNi2S tetrahedra, and corners with nine SCoNi2As tetrahedra. The corner-sharing octahedra tilt angles range from 77–80°. The As–S bond length is 2.32 Å. In the second As site, As is bonded to two equivalent Co2+, one Ni2+, and one S2- atom to form distorted AsCo2NiS tetrahedra that share a cornercorner with one NiAs3S3 octahedra, corners with two equivalent CoAs3S3 octahedra, corners with six AsCoNi2S tetrahedra, and corners with nine SCoNi2As tetrahedra. The corner-sharing octahedra tilt angles range from 78–81°. The As–S bond length is 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co2+, two equivalent Ni2+, and one As atom to form distorted SCoNi2As tetrahedra that share a cornercorner with one CoAs3S3 octahedra, corners with two equivalent NiAs3S3 octahedra, corners with six SCoNi2As tetrahedra, and corners with nine AsCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 77–80°. In the second S2- site, S2- is bonded to two equivalent Co2+, one Ni2+, and one As atom to form distorted SCo2NiAs tetrahedra that share a cornercorner with one NiAs3S3 octahedra, corners with two equivalent CoAs3S3 octahedra, corners with six SCoNi2As tetrahedra, and corners with nine AsCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 78–81°.