Materials Data on Nd3Sb5O12 by Materials Project

Abstract

Nd3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.70 Å) Nd–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.25 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Sb3+ atom.