Materials Data on GdH6C6Cl3(O3F2)3 by Materials Project

Abstract

GdH6(CO3)3(CClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve chlorodifluoromethane molecules and two GdH6(CO3)3 clusters. In each GdH6(CO3)3 cluster, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are six 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one C3+ 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 water-like geometry to one Gd3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one C3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C3+ atom.