Materials Data on K5GaSe4 by Materials Project
K5GaSe4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.51 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.28–4.00 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.21–3.48 Å. In the fourth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 trigonal bipyramids that share corners with three equivalent GaSe4 tetrahedra, an edgeedge with one GaSe4 tetrahedra, and an edgeedge with one KSe5 trigonal bipyramid. There are a spread of K–Se bond distances ranging from 3.32–3.44 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.89 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent KSe5 trigonal bipyramids and an edgeedge with one KSe5 trigonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.46–2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.