Materials Data on Nd2SiSeO4 by Materials Project

Abstract

Nd2SiSeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. Both Nd–Se bond lengths are 3.16 Å. There are four shorter (2.49 Å) and two longer (2.52 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to two equivalent Se2- and six O2- atoms. There are one shorter (2.98 Å) and one longer (3.13 Å) Nd–Se bond lengths. There are a spread of Nd–O bond distances ranging from 2.49–2.60 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom.