Materials Data on ScAsO5 by Materials Project

Abstract

ScAsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five equivalent AsO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.23 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Sc and one As atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sc and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one As atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Sc atom.