Materials Data on Sr3Al2Cl2O5 by Materials Project

Abstract

Sr3Al2O5Cl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.31 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Al3+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the second O2- site, O2- is bonded to three Sr2+, one Al3+, and one Cl1- atom to form distorted corner-sharing OSr3AlCl tetrahedra. The O–Cl bond length is 3.02 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Al3+, and one Cl1- atom. The O–Cl bond length is 3.34 Å. In the fourth O2- site, O2- is bonded to three Sr2+, one Al3+, and one Cl1- atom to form distorted corner-sharing OSr3AlCl tetrahedra. The O–Cl bond length is 3.06 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Al3+, and one Cl1- atom. The O–Cl bond length is 3.28 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Sr2+ and four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Sr2+ and one O2- atom.