Materials Data on CeB2ClO4 by Materials Project
CeB2O4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.92 Å. There are a spread of Ce–Cl bond distances ranging from 2.96–3.24 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 (1.33 Å) and two longer (1.40 Å) B–O bond length. In the second 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 1.35–1.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one B3+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Ce3+ atoms.