Materials Data on Eu6Mg7H26 by Materials Project

Abstract

Eu6Mg7H26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Mg–H bond distances ranging from 1.88–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Mg–H bond distances ranging from 1.88–2.00 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Mg–H bond distances ranging from 1.89–1.93 Å. In the fourth Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There is two shorter (1.90 Å) and four longer (1.94 Å) Mg–H bond length. There are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Eu–H bond distances ranging from 2.37–2.86 Å. In the second Eu2+ site, Eu2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Eu–H bond distances ranging from 2.46–2.78 Å. In the third Eu2+ site, Eu2+ is bonded in a 10-coordinate geometry to seven H1- atoms. There are a spread of Eu–H bond distances ranging from 2.35–2.48 Å. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to two Mg2+ and two Eu2+ atoms. In the second H1- site, H1- is bonded to two Mg2+ and two Eu2+ atoms to form a mixture of distorted edge and corner-sharing HEu2Mg2 tetrahedra. In the third H1- site, H1- is bonded in a 2-coordinate geometry to one Mg2+ and three Eu2+ atoms. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to one Mg2+ and three equivalent Eu2+ atoms. In the fifth H1- site, H1- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and one Eu2+ atom. In the sixth H1- site, H1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the seventh H1- site, H1- is bonded in a 1-coordinate geometry to two Mg2+ and one Eu2+ atom. In the eighth H1- site, H1- is bonded to one Mg2+ and three Eu2+ atoms to form distorted HEu3Mg tetrahedra that share corners with eight HEu2Mg2 tetrahedra and edges with four HEu3Mg tetrahedra. In the ninth H1- site, H1- is bonded to one Mg2+ and three Eu2+ atoms to form distorted HEu3Mg tetrahedra that share corners with eight HEu2Mg2 tetrahedra and edges with four HEu3Mg tetrahedra.