Materials Data on GdCuSe2ClO6 by Materials Project
GdCuSe2O6Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.39–2.65 Å. The Gd–Cl bond length is 2.85 Å. In the second 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 2.35–2.51 Å. The Gd–Cl bond length is 2.86 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.02 Å. There are one shorter (2.34 Å) and one longer (2.82 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. There are one shorter (2.30 Å) and one longer (2.97 Å) Cu–Cl bond lengths. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.76 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Cu2+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Cu2+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Gd3+ and two equivalent Cu2+ atoms.