Materials Data on Cs2Al2B2O7 by Materials Project

Abstract

Cs2Al2B2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.66 Å. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Cs1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Al3+, and one B3+ atom.