Materials Data on KYb2Cd2Sb3 by Materials Project

Abstract

KYb2Cd2Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to two equivalent K1+ and five Sb3- atoms. Both K–K bond lengths are 3.52 Å. There are a spread of K–Sb bond distances ranging from 3.42–3.83 Å. There are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.25–3.69 Å. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with two equivalent YbSb6 octahedra, corners with five equivalent CdSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, edges with four equivalent CdSb4 tetrahedra, and a faceface with one CdSb4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Yb–Sb bond distances ranging from 3.20–3.50 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with five equivalent YbSb6 octahedra, corners with seven CdSb4 tetrahedra, and a faceface with one YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of Cd–Sb bond distances ranging from 2.88–3.02 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with seven CdSb4 tetrahedra and edges with four equivalent YbSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.82–2.98 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five Yb2+ and three Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to two equivalent K1+, three Yb2+, and three Cd2+ atoms. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three equivalent K1+, four Yb2+, and two Cd2+ atoms.