Materials Data on Nd5Te2Cl3O10 by Materials Project

Abstract

Nd5Te2O10Cl3 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 5-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.47 Å. There are one shorter (3.06 Å) and two longer (3.20 Å) Nd–Cl bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.33–2.71 Å. The Nd–Cl bond length is 3.02 Å. In the third Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.59 Å) Nd–O bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There is one shorter (1.86 Å) and two longer (1.93 Å) Te–O bond length. There are one shorter (3.17 Å) and one longer (3.45 Å) Te–Cl bond lengths. 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 in a 4-coordinate geometry to three Nd3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Nd3+, one Te4+, and two equivalent Cl1- atoms. Both O–Cl bond lengths are 3.28 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Nd3+, two equivalent Te4+, and two equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Nd3+ atoms.