Materials Data on KGaAs2O7 by Materials Project
KGaAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.26 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent GaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent GaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ga3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ga3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ga3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one As5+ atom.