Materials Data on SrAlHOF4 by Materials Project

Abstract

(SrAlOF4)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one SrAlOF4 framework. In the SrAlOF4 framework, Sr2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sr–F bond distances ranging from 2.38–2.59 Å. Al3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AlO2F4 octahedra. There is one shorter (1.90 Å) and one longer (1.94 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.77–1.89 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Al3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Al3+ atom.