Materials Data on GdB2HO5 by Materials Project

Abstract

GdB2HO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to one H1+ and eight O2- atoms. The Gd–H bond length is 2.55 Å. There are a spread of Gd–O bond distances ranging from 2.23–2.62 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.64 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Gd3+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Gd3+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Gd3+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two B3+ atoms.