Materials Data on CsGa2(Se2O7)2 by Materials Project

Abstract

CsGa2(Se2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.60 Å. Ga+2.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. There are two inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom.