Materials Data on Cs2GeB4O9 by Materials Project

Abstract

Cs2B4GeO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.12 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to one Ge4+ and one O2- atom. The Cs–Ge bond length is 2.96 Å. The Cs–O bond length is 2.33 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.15–1.55 Å. In the second B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.46–2.01 Å. In the third B3+ site, B3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.43 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.12–2.01 Å. Ge4+ is bonded in a 6-coordinate geometry to one Cs1+ and five O2- atoms. There are a spread of Ge–O bond distances ranging from 2.04–2.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one B3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one B3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two B3+ atoms.