Materials Data on SrAl(OF2)2 by Materials Project

Abstract

SrAl(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. There are one shorter (2.69 Å) and one longer (2.71 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.44–2.67 Å. Al is bonded in a 6-coordinate geometry to two equivalent O and four F atoms. There are one shorter (1.96 Å) and one longer (2.09 Å) Al–O bond lengths. There are a spread of Al–F bond distances ranging from 1.73–1.83 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.44 Å. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sr atoms. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Sr and one Al atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two equivalent Sr and one Al atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Sr and one Al atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Sr and one Al atom.