Materials Data on SrAl2C2O11 by Materials Project

Abstract

(SrAl2(CO5)2)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one SrAl2(CO5)2 framework. In the SrAl2(CO5)2 framework, Sr is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. 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 1.82–1.93 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.52 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Sr and two equivalent Al atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Al and one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one C atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one C atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom.