Materials Data on NaGdRe4(H2O5)4 by Materials Project

Abstract

NaGdRe4(H2O5)4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.63 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.63 Å) Na–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.49 Å) Gd–O bond lengths. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Re7+ atom.