Materials Data on Ce3As2ClO7 by Materials Project

Abstract

Ce3As2O7Cl crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.50 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ce–O bond distances ranging from 2.33–2.70 Å. The Ce–Cl bond length is 2.97 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one As3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one As3+ atom. In the third O2- site, O2- is bonded to four equivalent Ce3+ atoms to form edge-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce3+ and one As3+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Ce3+ atoms.