Materials Data on Cs3AlO3 by Materials Project

Abstract

Cs3AlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.21 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.42 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 2.94–3.24 Å. In the sixth 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 2.95–3.22 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom.