Materials Data on CeBeSiHO5 by Materials Project

Abstract

BeCeSiHO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form distorted BeO4 trigonal pyramids that share corners with three equivalent SiO4 tetrahedra and an edgeedge with one BeO4 trigonal pyramid. There is one shorter (1.60 Å) and three longer (1.63 Å) Be–O bond length. Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.57 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BeO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Be2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Ce3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Ce3+, and one H1+ atom.