Materials Data on CsK4GaO4 by Materials Project

Abstract

CsK4GaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.17 Å. There are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.72 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with three equivalent KO4 tetrahedra, an edgeedge with one KO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.68–2.74 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with five KO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.77 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.96 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four KO4 tetrahedra and edges with two KO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.91–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Cs1+, four K1+, and one Ga3+ atom. In the second O2- site, O2- is bonded to five K1+ and one Ga3+ atom to form distorted corner-sharing OK5Ga octahedra. The corner-sharing octahedra tilt angles range from 52–66°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, three K1+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, four K1+, and one Ga3+ atom.