Materials Data on NdTe2ClO5 by Materials Project

Abstract

NdTe2O5Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NdO12 cuboctahedra. There are eight shorter (2.55 Å) and four longer (2.78 Å) Nd–O bond lengths. Te4+ is bonded in a 5-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are four shorter (2.08 Å) and one longer (2.29 Å) Te–O bond lengths. All Te–Cl bond lengths are 3.46 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, two equivalent Te4+, and two equivalent Cl1- atoms. Both O–Cl bond lengths are 3.36 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Te4+ atoms. Cl1- is bonded in a 8-coordinate geometry to eight equivalent Te4+ and eight equivalent O2- atoms.