Materials Data on KAlSb4 by Materials Project

Abstract

KAlSb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Sb1- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.73 Å. Al3+ is bonded to four Sb1- atoms to form corner-sharing AlSb4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.73 Å) Al–Sb bond lengths. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 2-coordinate geometry to three equivalent K1+, two equivalent Al3+, and one Sb1- atom. The Sb–Sb bond length is 2.88 Å. In the second Sb1- site, Sb1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Al3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.91 Å. In the third Sb1- site, Sb1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Al3+, and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.91 Å. In the fourth Sb1- site, Sb1- is bonded in a distorted T-shaped geometry to three Sb1- atoms.