Materials Data on Cs2CeO3 by Materials Project

Abstract

Cs2CeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.52 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.52 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.52 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.54 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.54 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.48 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.51 Å. There are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four O2- atoms to form corner-sharing CeO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.04–2.21 Å. In the second Ce4+ site, Ce4+ is bonded to four O2- atoms to form corner-sharing CeO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.04–2.21 Å. In the third Ce4+ site, Ce4+ is bonded to four O2- atoms to form corner-sharing CeO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.21 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four O2- atoms to form corner-sharing CeO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.04–2.21 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ce4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ce4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Ce4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ce4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Ce4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ce4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ce4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ce4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Ce4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Ce4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ce4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ce4+ atoms.