Materials Data on CaYbInS4 by Materials Project

Abstract

CaYbInS4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with four equivalent YbS6 octahedra, corners with four equivalent InS4 tetrahedra, edges with two equivalent YbS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ca–S bond distances ranging from 2.81–2.90 Å. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent CaS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are four shorter (2.80 Å) and two longer (2.82 Å) Yb–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent YbS6 octahedra, corners with four equivalent CaS6 octahedra, an edgeedge with one CaS6 octahedra, and edges with two equivalent YbS6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of In–S bond distances ranging from 2.44–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+, two equivalent Yb3+, and one In3+ atom to form distorted corner-sharing SCaYb2In trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent Yb3+, and one In3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+, one Yb3+, and one In3+ atom.