Materials Data on K2GaSb2 by Materials Project

Abstract

K2GaSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.98 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.63–2.67 Å. There are four inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to six K1+, one Ga3+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to six K1+, one Ga3+, and one Sb+2.50- atom. In the third Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six K1+ and two Ga3+ atoms. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six K1+ and two Ga3+ atoms.