Materials Data on NdCu3Se2ClO8 by Materials Project

Abstract

NdCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (2.02 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.13 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (2.01 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.24 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded to one Nd3+ and three Cu2+ atoms to form a mixture of edge and corner-sharing ONdCu3 tetrahedra. Cl1- is bonded in a distorted hexagonal planar geometry to six Cu2+ atoms.