Materials Data on CeMg2H7 by Materials Project

Abstract

CeMg2H7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.94–2.13 Å. Ce3+ is bonded to twelve H1- atoms to form distorted face-sharing CeH12 cuboctahedra. There are a spread of Ce–H bond distances ranging from 2.32–2.48 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ce3+ atoms. In the third H1- site, H1- is bonded to two equivalent Mg2+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing HCe2Mg2 tetrahedra. In the fourth H1- site, H1- is bonded to two equivalent Mg2+ and two equivalent Ce3+ atoms to form distorted HCe2Mg2 tetrahedra that share corners with sixteen HCe2Mg2 tetrahedra and edges with four HMg4 tetrahedra.