Materials Data on CsB5O8 by Materials Project

Abstract

CsB5O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.60 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cs1+ and three B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms.