Materials Data on SrAlBO4 by Materials Project

Abstract

SrAlBO4 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.04 Å. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Al3+, and one B3+ atom.