Materials Data on NdSeClO3 by Materials Project

Abstract

NdSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Nd–O bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.80–3.08 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.40–2.90 Å. The Nd–Cl bond length is 2.93 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Nd3+ atoms.