Materials Data on K3GdH6(C2O5)3 by Materials Project

Abstract

K3GdH6(C2O5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.94 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.20 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.40–2.53 Å. There are six 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 (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Gd3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Gd3+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Gd3+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Gd3+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.