Materials Data on Cs3ErO3 by Materials Project

Abstract

Cs3ErO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with five equivalent ErO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.99–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.62 Å. In the third 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 2.84–3.38 Å. Er3+ is bonded to four O2- atoms to form ErO4 tetrahedra that share corners with five equivalent CsO4 tetrahedra and an edgeedge with one ErO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.11–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Er3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Er3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom.