Materials Data on Cs8In2O7 by Materials Project

Abstract

Cs8In2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first 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 3.00–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.26 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.07 Å. In3+ is bonded to four O2- atoms to form corner-sharing InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.10–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cs1+ and two equivalent In3+ atoms to form distorted edge-sharing OCs4In2 octahedra. In the second O2- site, O2- is bonded to five Cs1+ and one In3+ atom to form distorted edge-sharing OCs5In octahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one In3+ atom.