Materials Data on Sc4Co3Sb4 by Materials Project

Abstract

Sc4Co3Sb4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six Sb3- atoms to form distorted ScSb6 octahedra that share corners with six CoSb4 tetrahedra, edges with six ScSb6 octahedra, edges with three CoSb4 tetrahedra, and faces with two equivalent CoSb4 tetrahedra. There are a spread of Sc–Sb bond distances ranging from 2.98–3.12 Å. In the second Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sc–Sb bond distances ranging from 2.97–3.23 Å. In the third Sc2+ site, Sc2+ is bonded to six Sb3- atoms to form ScSb6 octahedra that share corners with nine CoSb4 tetrahedra, edges with six ScSb6 octahedra, edges with three CoSb4 tetrahedra, and a faceface with one CoSb4 tetrahedra. There are a spread of Sc–Sb bond distances ranging from 2.96–3.09 Å. In the fourth Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sc–Sb bond distances ranging from 2.93–3.20 Å. There are three inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with six ScSb6 octahedra, corners with six CoSb4 tetrahedra, edges with three ScSb6 octahedra, and edges with two equivalent CoSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are a spread of Co–Sb bond distances ranging from 2.54–2.63 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with three equivalent ScSb6 octahedra, corners with eight CoSb4 tetrahedra, and faces with three ScSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Co–Sb bond distances ranging from 2.51–2.58 Å. In the third Co+1.33+ site, Co+1.33+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with six ScSb6 octahedra, corners with four CoSb4 tetrahedra, edges with three ScSb6 octahedra, and edges with two equivalent CoSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–57°. There are a spread of Co–Sb bond distances ranging from 2.55–2.66 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Sc2+ and three Co+1.33+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Sc2+ and three Co+1.33+ atoms. In the third Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Sc2+ and four Co+1.33+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sc2+ and two Co+1.33+ atoms.