Materials Data on AlSeO10 by Materials Project

Abstract

AlO8SeO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four SeO2 clusters and one AlO8 sheet oriented in the (1, 0, 0) direction. In each SeO2 cluster, Se is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the AlO8 sheet, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.11 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. The O–O bond length is 1.40 Å. In the fifth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.36 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Al and one O atom.