Materials Data on Gd4BClO7 by Materials Project
Gd4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.43 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.31–2.43 Å. The Gd–Cl bond length is 3.02 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.29–2.76 Å. The Gd–Cl bond length is 3.23 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.25–2.40 Å. The Gd–Cl bond length is 2.93 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to three Gd3+ atoms.