Materials Data on Nd5As2ClO10 by Materials Project

Abstract

Nd5As2O10Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.58 Å. Both Nd–Cl bond lengths are 3.44 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.35–2.55 Å. The Nd–Cl bond length is 3.48 Å. In the third Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.55 Å) Nd–O bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to three Nd3+ and one As3+ atom to form a mixture of distorted corner and edge-sharing ONd3As tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+, one As3+, and two equivalent Cl1- atoms. Both O–Cl bond lengths are 3.28 Å. Cl1- is bonded in a 10-coordinate geometry to six Nd3+ and four equivalent O2- atoms.