Materials Data on Cs3BO3 by Materials Project

Abstract

Cs3BO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted corner-sharing CsO6 pentagonal pyramids. There are a spread of Cs–O bond distances ranging from 3.14–3.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.33 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.86 Å) and two longer (2.94 Å) Cs–O bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.48 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.40 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.40 Å) and two longer (1.41 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one B3+ atom.