Materials Data on Nd2SiTeO4 by Materials Project

Abstract

Nd2SiTeO4 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 four equivalent Te2- and six O2- atoms. There are two shorter (3.36 Å) and two longer (3.70 Å) Nd–Te bond lengths. There are four shorter (2.53 Å) and two longer (2.55 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to three equivalent Te2- and six O2- atoms. There are a spread of Nd–Te bond distances ranging from 3.19–3.40 Å. There are a spread of Nd–O bond distances ranging from 2.48–2.63 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. Te2- is bonded in a 1-coordinate geometry to seven Nd3+ and ten O2- atoms. There are a spread of Te–O bond distances ranging from 3.34–3.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+, one Si4+, and three equivalent Te2- atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+, one Si4+, and two equivalent Te2- atoms.