Materials Data on CaYbInSe4 by Materials Project

CaYbInSe4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with four equivalent CaSe6 octahedra, corners with four equivalent YbSe6 octahedra, corners with four equivalent InSe4 tetrahedra, edges with two equivalent YbSe6 octahedra, and an edgeedge with one InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ca–Se bond distances ranging from 2.93–3.01 Å. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with four equivalent CaSe6 octahedra, corners with two equivalent InSe4 tetrahedra, edges with two equivalent CaSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with two equivalent InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are four shorter (2.93 Å) and two longer (2.95 Å) Yb–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent YbSe6 octahedra, corners with four equivalent CaSe6 octahedra, an edgeedge with one CaSe6 octahedra, and edges with two equivalent YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of In–Se bond distances ranging from 2.58–2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ca2+, two equivalent Yb3+, and one In3+ atom to form distorted corner-sharing SeCaYb2In trigonal pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent Yb3+, and one In3+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+, one Yb3+, and one In3+ atom.