Materials Data on Pr2SiTeO4 by Materials Project

Abstract

Pr2SiTeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four O2- atoms. There are a spread of Pr–Te bond distances ranging from 3.23–3.45 Å. There are a spread of Pr–O bond distances ranging from 2.53–2.56 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one Te2- and seven O2- atoms. The Pr–Te bond length is 3.35 Å. There are a spread of Pr–O bond distances ranging from 2.40–2.73 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. Te2- is bonded in a 5-coordinate geometry to five Pr3+ and five O2- atoms. There are a spread of Te–O bond distances ranging from 3.53–3.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one Te2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+, one Si4+, and one Te2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+, one Si4+, and three equivalent Te2- atoms.