Materials Data on Cs2GaSb2 by Materials Project
Cs2GaSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two Sb+2.50- atoms. There are one shorter (3.88 Å) and one longer (4.02 Å) Cs–Sb bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are a spread of Cs–Sb bond distances ranging from 3.89–4.07 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 a spread of Ga–Sb bond distances ranging from 2.61–2.65 Å. 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 2.61–2.65 Å. There are four inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six Cs1+ and two Ga3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ga3+ atom. In the third Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ga3+ atom.